tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline

C46H47ClN6O6 — CID 167638870

IUPACtert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc2cnc(Cl)cc12.COc1cc2c(cn1)CC=C2.COc1cc2ccn(-c3cc4c(C)cccc4cn3)c2cn1
InChIInChI=1S/C19H23ClN2O4.C18H15N3O.C9H9NO/c1-18(2,3)25-16(23)22(17(24)26-19(4,5)6)14-9-7-8-12-11-21-15(20)10-13(12)14;1-12-4-3-5-14-10-19-17(9-15(12)14)21-7-6-13-8-18(22-2)20-11-16(13)21;1-11-9-5-7-3-2-4-8(7)6-10-9/h7-11H,1-6H3;3-11H,1-2H3;2-3,5-6H,4H2,1H3
InChIKeyOWNHLWAFSRISHH-UHFFFAOYSA-N
MW815.37 g/mol
LogP11.12
Rot. Bonds4

About tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline

tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline (PubChem CID 167638870) has the molecular formula C46H47ClN6O6 and a molecular weight of 815.37 g/mol. Its IUPAC name is tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline.

Molecular Properties

Compound Nametert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline
PubChem CID167638870
Molecular FormulaC46H47ClN6O6
Molecular Weight815.37 g/mol
Exact Mass814.32
IUPAC Nametert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc2cnc(Cl)cc12.COc1cc2c(cn1)CC=C2.COc1cc2ccn(-c3cc4c(C)cccc4cn3)c2cn1
InChIInChI=1S/C19H23ClN2O4.C18H15N3O.C9H9NO/c1-18(2,3)25-16(23)22(17(24)26-19(4,5)6)14-9-7-8-12-11-21-15(20)10-13(12)14;1-12-4-3-5-14-10-19-17(9-15(12)14)21-7-6-13-8-18(22-2)20-11-16(13)21;1-11-9-5-7-3-2-4-8(7)6-10-9/h7-11H,1-6H3;3-11H,1-2H3;2-3,5-6H,4H2,1H3
InChIKeyOWNHLWAFSRISHH-UHFFFAOYSA-N
XLogP11.12
TPSA130.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.37
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline with MolForge

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Related Compounds

tert-butyl N-[[2-[4-[4-[8-(6-methoxypyridin-3-yl)-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-5-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135372638
8-[4-[4-(5-Isocyano-1-methylindol-3-yl)cyclohexyl]piperazin-1-yl]-6-methoxy-1,7-naphthyridine
CID 20701161
1-(2-Chloro-6-methoxy-3-pyridinyl)-8-[2-(dimethylamino)pyrimidin-5-yl]-3-methylimidazo[4,5-c]quinolin-2-one
CID 49834533
Tert-butyl 4-[[4-chloro-3-(cyclohexylmethyl)-2-methoxyquinolin-6-yl]-hydroxy-(3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
CID 118031221
Tert-butyl 4-[2-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-(6-methyl-3-pyridinyl)methyl]-2-methoxyquinolin-3-yl]ethyl]piperidine-1-carboxylate
CID 118031324
Tert-butyl 4-[6-chloro-3-methoxy-7-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate
CID 139294812
2-(3-methoxy-5-pyridin-2-yloxybenzene-6-id-1-yl)-9-(5-methylpyrazin-2-yl)-1H-carbazol-1-ide;platinum(2+)
CID 153421526
tert-butyl N-[3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinolin-5-yl]carbamate
CID 156033169
Tert-butyl 4-[[6-[2-chloro-3-[2-methyl-3-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]piperidine-1-carboxylate
CID 156312607
tert-butyl 5-methoxy-2-[2-morpholin-4-yl-8-(2H-pyrrol-3-yl)-1,7-naphthyridin-4-yl]indole-1-carboxylate
CID 158488261
tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;12-methoxy-8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine;12-methoxy-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-5-amine
CID 159613584
3-chloro-6-fluoroisoquinoline;6-fluoro-3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)isoquinoline;5-methoxy-1H-pyrrolo[2,3-c]pyridine
CID 159812738

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline?
The IUPAC name of tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline (CID 167638870) is tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline.
What is the SMILES notation for tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline?
The canonical SMILES for tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cccc2cnc(Cl)cc12.COc1cc2c(cn1)CC=C2.COc1cc2ccn(-c3cc4c(C)cccc4cn3)c2cn1.
What is the InChIKey of tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline?
The InChIKey is OWNHLWAFSRISHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4.C18H15N3O.C9H9NO/c1-18(2,3)25-16(23)22(17(24)26-19(4,5)6)14-9-7-8-12-11-21-15(20)10-13(12)14;1-12-4-3-5-14-10-19-17(9-15(12)14)21-7-6-13-8-18(22-2)20-11-16(13)21;1-11-9-5-7-3-2-4-8(7)6-10-9/h7-11H,1-6H3;3-11H,1-2H3;2-3,5-6H,4H2,1H3.
What are the key properties of tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline?
tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline has a molecular weight of 815.37 g/mol, XLogP of 11.12, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-chloroisoquinolin-5-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;3-methoxy-7H-cyclopenta[c]pyridine;3-(5-methoxypyrrolo[2,3-c]pyridin-1-yl)-5-methylisoquinoline is sourced from PubChem (CID 167638870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).