N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide

C35H38Cl2FN5O2 — CID 174064350

About N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide

N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 174064350) has the molecular formula C35H38Cl2FN5O2 and a molecular weight of 650.63 g/mol. Its IUPAC name is N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide
• PubChem CID: 174064350
• Molecular Formula: C35H38Cl2FN5O2
• Molecular Weight: 650.63 g/mol
• Exact Mass: 649.24
• IUPAC Name: N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide
• SMILES: CC(O)c1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@@H](C)NC(=O)C1(C)CC1)n2[C@H]1[C@@H](CN)C[C@@H]1C
• InChI: InChI=1S/C35H38Cl2FN5O2/c1-17-13-21(16-40)32(17)43-26(18(2)41-34(45)35(4)10-11-35)15-24-30(19(3)44)42-31-23(33(24)43)14-20(7-6-12-39)27(29(31)38)22-8-5-9-25(36)28(22)37/h5,8-9,14-15,17-19,21,32,44H,6-7,10-11,13,16,40H2,1-4H3,(H,41,45)/t17-,18+,19?,21+,32+/m0/s1
• InChIKey: QUIXCTFPILYBKH-MHEJKCFZSA-N
• XLogP: 7.94
• TPSA: 116.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide?

The IUPAC name of N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide (CID 174064350) is N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide.

What is the SMILES notation for N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide?

The canonical SMILES for N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide is CC(O)c1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@@H](C)NC(=O)C1(C)CC1)n2[C@H]1[C@@H](CN)C[C@@H]1C.

What is the InChIKey of N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide?

The InChIKey is QUIXCTFPILYBKH-MHEJKCFZSA-N. The full InChI is InChI=1S/C35H38Cl2FN5O2/c1-17-13-21(16-40)32(17)43-26(18(2)41-34(45)35(4)10-11-35)15-24-30(19(3)44)42-31-23(33(24)43)14-20(7-6-12-39)27(29(31)38)22-8-5-9-25(36)28(22)37/h5,8-9,14-15,17-19,21,32,44H,6-7,10-11,13,16,40H2,1-4H3,(H,41,45)/t17-,18+,19?,21+,32+/m0/s1.

What are the key properties of N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide?

N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 650.63 g/mol, XLogP of 7.94, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[1-[(1R,2R,4S)-2-(aminomethyl)-4-methylcyclobutyl]-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-2-yl]ethyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 174064350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).