(3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol

C36H35N5O4S — CID 157383988

IUPAC(3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol
SMILESO=S1O[C@@H]2CCCC(n3c4ccccc4c4ccccc43)[C@@H]2O1.[N-]=[N+]=N[C@H]1CCCC(n2c3ccccc3c3ccccc32)[C@@H]1O
InChIInChI=1S/C18H18N4O.C18H17NO3S/c19-21-20-14-8-5-11-17(18(14)23)22-15-9-3-1-6-12(15)13-7-2-4-10-16(13)22;20-23-21-17-11-5-10-16(18(17)22-23)19-14-8-3-1-6-12(14)13-7-2-4-9-15(13)19/h1-4,6-7,9-10,14,17-18,23H,5,8,11H2;1-4,6-9,16-18H,5,10-11H2/t14-,17?,18+;16?,17-,18+,23?/m01/s1
InChIKeyBLFDLWDYIOWZOT-PQRQABDVSA-N
MW633.77 g/mol
LogP8.44
Rot. Bonds3

About (3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol

(3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol (PubChem CID 157383988) has the molecular formula C36H35N5O4S and a molecular weight of 633.77 g/mol. Its IUPAC name is (3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol.

Molecular Properties

Compound Name(3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol
PubChem CID157383988
Molecular FormulaC36H35N5O4S
Molecular Weight633.77 g/mol
Exact Mass633.24
IUPAC Name(3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol
SMILESO=S1O[C@@H]2CCCC(n3c4ccccc4c4ccccc43)[C@@H]2O1.[N-]=[N+]=N[C@H]1CCCC(n2c3ccccc3c3ccccc32)[C@@H]1O
InChIInChI=1S/C18H18N4O.C18H17NO3S/c19-21-20-14-8-5-11-17(18(14)23)22-15-9-3-1-6-12(15)13-7-2-4-10-16(13)22;20-23-21-17-11-5-10-16(18(17)22-23)19-14-8-3-1-6-12(14)13-7-2-4-9-15(13)19/h1-4,6-7,9-10,14,17-18,23H,5,8,11H2;1-4,6-9,16-18H,5,10-11H2/t14-,17?,18+;16?,17-,18+,23?/m01/s1
InChIKeyBLFDLWDYIOWZOT-PQRQABDVSA-N
XLogP8.44
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 (3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol with MolForge

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Related Compounds

1-Carbazol-9-yl-3-[4-(3-carbazol-9-yl-2-hydroxypropyl)piperazin-1-yl]propan-2-ol
CID 2729022
US10383880, Example 140A
CID 89897860
1,4-Di(carbazol-9-yl)butane-2,3-diol
CID 70688511
1,4-di(9H-carbazol-9-yl)butan-2-ol
CID 70692714
(3aS,4R,7aR)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
CID 118368374
(3aS,4S,7aS)-4-(3-fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
CID 118368376
(3aS,4R,7aR)-4-(3,6-difluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
CID 118368435
(1S,2S,6R)-2-azido-6-(3-fluorocarbazol-9-yl)cyclohexan-1-ol
CID 118374154
(1R,2S,3R)-3-(3-fluorocarbazol-9-yl)cyclohexane-1,2-diol
CID 118374177
(1R,2S,3R)-3-(3,6-difluorocarbazol-9-yl)cyclohexane-1,2-diol
CID 118374192
4-(3-Fluorocarbazol-9-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide
CID 123226149
3-(3-Fluorocarbazol-9-yl)cyclohexane-1,2-diol
CID 123440219

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol?
The IUPAC name of (3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol (CID 157383988) is (3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol.
What is the SMILES notation for (3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol?
The canonical SMILES for (3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol is O=S1O[C@@H]2CCCC(n3c4ccccc4c4ccccc43)[C@@H]2O1.[N-]=[N+]=N[C@H]1CCCC(n2c3ccccc3c3ccccc32)[C@@H]1O.
What is the InChIKey of (3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol?
The InChIKey is BLFDLWDYIOWZOT-PQRQABDVSA-N. The full InChI is InChI=1S/C18H18N4O.C18H17NO3S/c19-21-20-14-8-5-11-17(18(14)23)22-15-9-3-1-6-12(15)13-7-2-4-10-16(13)22;20-23-21-17-11-5-10-16(18(17)22-23)19-14-8-3-1-6-12(14)13-7-2-4-9-15(13)19/h1-4,6-7,9-10,14,17-18,23H,5,8,11H2;1-4,6-9,16-18H,5,10-11H2/t14-,17?,18+;16?,17-,18+,23?/m01/s1.
What are the key properties of (3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol?
(3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol has a molecular weight of 633.77 g/mol, XLogP of 8.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-4-carbazol-9-yl-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxathiole 2-oxide;cis-(1S,2S)-2-azido-6-carbazol-9-ylcyclohexan-1-ol is sourced from PubChem (CID 157383988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).