3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C41H43Cl2FN8O2 — CID 177139533

About 3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 177139533) has the molecular formula C41H43Cl2FN8O2 and a molecular weight of 769.75 g/mol. Its IUPAC name is 3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 177139533
• Molecular Formula: C41H43Cl2FN8O2
• Molecular Weight: 769.75 g/mol
• Exact Mass: 768.29
• IUPAC Name: 3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: COc1ccnc(N2C[C@@H]3C[C@H](C2)N(C(=O)C2CC2)[C@H]3c2cc3c(C)nc4c(F)c(C5=C(Cl)C(Cl)=CC(C)C5)c(CCC#N)cc4c3n2[C@H]2CCNC2)n1
• InChI: InChI=1S/C41H43Cl2FN8O2/c1-21-13-29(35(43)31(42)14-21)34-24(5-4-10-45)16-30-37(36(34)44)48-22(2)28-17-32(51(39(28)30)26-8-11-46-18-26)38-25-15-27(52(38)40(53)23-6-7-23)20-50(19-25)41-47-12-9-33(49-41)54-3/h9,12,14,16-17,21,23,25-27,38,46H,4-8,11,13,15,18-20H2,1-3H3/t21?,25-,26-,27+,38+/m0/s1
• InChIKey: OWNIHTGMOAMHJT-UCUMMARSSA-N
• XLogP: 7.73
• TPSA: 112.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.75
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The IUPAC name of 3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 177139533) is 3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

What is the SMILES notation for 3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The canonical SMILES for 3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is COc1ccnc(N2C[C@@H]3C[C@H](C2)N(C(=O)C2CC2)[C@H]3c2cc3c(C)nc4c(F)c(C5=C(Cl)C(Cl)=CC(C)C5)c(CCC#N)cc4c3n2[C@H]2CCNC2)n1.

What is the InChIKey of 3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The InChIKey is OWNIHTGMOAMHJT-UCUMMARSSA-N. The full InChI is InChI=1S/C41H43Cl2FN8O2/c1-21-13-29(35(43)31(42)14-21)34-24(5-4-10-45)16-30-37(36(34)44)48-22(2)28-17-32(51(39(28)30)26-8-11-46-18-26)38-25-15-27(52(38)40(53)23-6-7-23)20-50(19-25)41-47-12-9-33(49-41)54-3/h9,12,14,16-17,21,23,25-27,38,46H,4-8,11,13,15,18-20H2,1-3H3/t21?,25-,26-,27+,38+/m0/s1.

What are the key properties of 3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 769.75 g/mol, XLogP of 7.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1S,5R,7R)-6-(cyclopropanecarbonyl)-3-(4-methoxypyrimidin-2-yl)-3,6-diazabicyclo[3.2.1]octan-7-yl]-7-(2,3-dichloro-5-methylcyclohexa-1,3-dien-1-yl)-6-fluoro-4-methyl-1-[(3S)-pyrrolidin-3-yl]pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 177139533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).