sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide

C66H69Cl8N12NaO13S2 — CID 159446603

IUPACsodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide
SMILESCC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.CC(C)(C)OC(=O)N1C[C@@H]2OS(=O)O[C@@H]2[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.O=S(Cl)Cl.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C22H23Cl2N5O3.C22H22Cl2N2O5S.C22H24Cl2N2O4.Cl2OS.N3.Na/c1-22(2,3)32-21(31)28-10-16(26-27-25)20(30)19(11-28)29-17-6-4-12(23)8-14(17)15-9-13(24)5-7-18(15)29;1-22(2,3)29-21(27)25-10-18(20-19(11-25)30-32(28)31-20)26-16-6-4-12(23)8-14(16)15-9-13(24)5-7-17(15)26;1-22(2,3)30-21(29)25-10-18(20(28)19(27)11-25)26-16-6-4-12(23)8-14(16)15-9-13(24)5-7-17(15)26;1-4(2)3;1-3-2;/h4-9,16,19-20,30H,10-11H2,1-3H3;4-9,18-20H,10-11H2,1-3H3;4-9,18-20,27-28H,10-11H2,1-3H3;;;/q;;;;-1;+1/t16-,19+,20+;18-,19-,20+,32?;18-,19-,20+;;;/m100.../s1
InChIKeyZGMUHNCZDCFBBR-OKIKJRHXSA-N
MW1609.10 g/mol
LogP14.72
Rot. Bonds4

About sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide

sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide (PubChem CID 159446603) has the molecular formula C66H69Cl8N12NaO13S2 and a molecular weight of 1609.10 g/mol. Its IUPAC name is sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide.

Molecular Properties

Compound Namesodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide
PubChem CID159446603
Molecular FormulaC66H69Cl8N12NaO13S2
Molecular Weight1609.10 g/mol
Exact Mass1604.20
IUPAC Namesodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide
SMILESCC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.CC(C)(C)OC(=O)N1C[C@@H]2OS(=O)O[C@@H]2[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.O=S(Cl)Cl.[N-]=[N+]=[N-].[Na+]
InChIInChI=1S/C22H23Cl2N5O3.C22H22Cl2N2O5S.C22H24Cl2N2O4.Cl2OS.N3.Na/c1-22(2,3)32-21(31)28-10-16(26-27-25)20(30)19(11-28)29-17-6-4-12(23)8-14(17)15-9-13(24)5-7-18(15)29;1-22(2,3)29-21(27)25-10-18(20-19(11-25)30-32(28)31-20)26-16-6-4-12(23)8-14(16)15-9-13(24)5-7-17(15)26;1-22(2,3)30-21(29)25-10-18(20(28)19(27)11-25)26-16-6-4-12(23)8-14(16)15-9-13(24)5-7-17(15)26;1-4(2)3;1-3-2;/h4-9,16,19-20,30H,10-11H2,1-3H3;4-9,18-20H,10-11H2,1-3H3;4-9,18-20,27-28H,10-11H2,1-3H3;;;/q;;;;-1;+1/t16-,19+,20+;18-,19-,20+,32?;18-,19-,20+;;;/m100.../s1
InChIKeyZGMUHNCZDCFBBR-OKIKJRHXSA-N
XLogP14.72
TPSA324.16 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001609.10
LogP ≤ 514.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide with MolForge

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Related Compounds

sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-difluorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-difluorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-difluorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide
CID 157939210
sodium;tert-butyl (3aS,7S,7aR)-7-carbazol-9-yl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide
CID 158009229
sodium;tert-butyl (3aR,7R,7aS)-7-carbazol-9-yl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3S,4S,5R)-3-azido-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl (3R,4S,5R)-3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide
CID 158009230
sodium;tert-butyl 3-azido-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;tert-butyl (7S)-7-carbazol-9-yl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;thionyl dichloride;azide
CID 158009231
tert-butyl cyclohex-2-en-1-yl carbonate;tert-butyl (3R)-3-(3,6-dichlorocarbazol-9-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;3,6-dichloro-9H-carbazole
CID 158269059
sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl cyclohex-2-en-1-yl carbonate;tert-butyl (3R)-3-(3,6-dichlorocarbazol-9-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;3,6-dichloro-9H-carbazole;thionyl dichloride;azide
CID 159649423
tert-butyl (3R,4R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4S)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (4R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;(4R)-3-(2,7-dichloro-9H-acridin-10-yl)piperidin-4-ol;(3R,4R)-3-(3,6-dichlorocarbazol-9-yl)piperidin-4-ol;(3S,4S)-3-(3,6-dichlorocarbazol-9-yl)piperidin-4-ol
CID 159712330
tert-butyl (3R)-3-(3,6-dichlorocarbazol-9-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,6-dihydro-2H-pyridine-1-carboxylate;3,6-dichloro-9H-carbazole
CID 159762450
sodium;(3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyran 2-oxide;(3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)oxan-4-ol;(3S,4R,5S)-5-(3,6-dichlorocarbazol-9-yl)oxane-3,4-diol;methane;thionyl dichloride;azide
CID 161695840

Frequently Asked Questions

What is the IUPAC name of sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide?
The IUPAC name of sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide (CID 159446603) is sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide.
What is the SMILES notation for sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide?
The canonical SMILES for sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide is CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.CC(C)(C)OC(=O)N1C[C@@H]2OS(=O)O[C@@H]2[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.CC(C)(C)OC(=O)N1C[C@H](O)[C@H](O)[C@@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1.O=S(Cl)Cl.[N-]=[N+]=[N-].[Na+].
What is the InChIKey of sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide?
The InChIKey is ZGMUHNCZDCFBBR-OKIKJRHXSA-N. The full InChI is InChI=1S/C22H23Cl2N5O3.C22H22Cl2N2O5S.C22H24Cl2N2O4.Cl2OS.N3.Na/c1-22(2,3)32-21(31)28-10-16(26-27-25)20(30)19(11-28)29-17-6-4-12(23)8-14(17)15-9-13(24)5-7-18(15)29;1-22(2,3)29-21(27)25-10-18(20-19(11-25)30-32(28)31-20)26-16-6-4-12(23)8-14(16)15-9-13(24)5-7-17(15)26;1-22(2,3)30-21(29)25-10-18(20(28)19(27)11-25)26-16-6-4-12(23)8-14(16)15-9-13(24)5-7-17(15)26;1-4(2)3;1-3-2;/h4-9,16,19-20,30H,10-11H2,1-3H3;4-9,18-20H,10-11H2,1-3H3;4-9,18-20,27-28H,10-11H2,1-3H3;;;/q;;;;-1;+1/t16-,19+,20+;18-,19-,20+,32?;18-,19-,20+;;;/m100.../s1.
What are the key properties of sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide?
sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide has a molecular weight of 1609.10 g/mol, XLogP of 14.72, 4 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tert-butyl (3aS,7S,7aR)-7-(3,6-dichlorocarbazol-9-yl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl (3R,4R,5S)-3-azido-5-(3,6-dichlorocarbazol-9-yl)-4-hydroxypiperidine-1-carboxylate;tert-butyl (3S,4R,5S)-3-(3,6-dichlorocarbazol-9-yl)-4,5-dihydroxypiperidine-1-carboxylate;thionyl dichloride;azide is sourced from PubChem (CID 159446603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).