1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide

C38H39FN6O4 — CID 156892246

IUPAC1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide
SMILESCN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(C(=O)NCCO)cn2C1C2CNC1C2
InChIInChI=1S/C38H39FN6O4/c1-44-12-5-8-24(44)20-49-38-32-29(37(48)41-11-13-46)19-45(35-23-16-30(35)42-18-23)36(32)28-15-22(7-4-10-40)31(33(39)34(28)43-38)27-17-25(47)14-21-6-2-3-9-26(21)27/h2-3,6,9,14-15,17,19,23-24,30,35,42,46-47H,4-5,7-8,11-13,16,18,20H2,1H3,(H,41,48)/t23?,24-,30?,35?/m0/s1
InChIKeyRBMUCUNUMQNFAL-GFBFMFKPSA-N
MW662.77 g/mol
LogP5.04
Rot. Bonds10

About 1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide

1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide (PubChem CID 156892246) has the molecular formula C38H39FN6O4 and a molecular weight of 662.77 g/mol. Its IUPAC name is 1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide.

Molecular Properties

Compound Name1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide
PubChem CID156892246
Molecular FormulaC38H39FN6O4
Molecular Weight662.77 g/mol
Exact Mass662.30
IUPAC Name1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide
SMILESCN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(C(=O)NCCO)cn2C1C2CNC1C2
InChIInChI=1S/C38H39FN6O4/c1-44-12-5-8-24(44)20-49-38-32-29(37(48)41-11-13-46)19-45(35-23-16-30(35)42-18-23)36(32)28-15-22(7-4-10-40)31(33(39)34(28)43-38)27-17-25(47)14-21-6-2-3-9-26(21)27/h2-3,6,9,14-15,17,19,23-24,30,35,42,46-47H,4-5,7-8,11-13,16,18,20H2,1H3,(H,41,48)/t23?,24-,30?,35?/m0/s1
InChIKeyRBMUCUNUMQNFAL-GFBFMFKPSA-N
XLogP5.04
TPSA135.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.77
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide?
The IUPAC name of 1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide (CID 156892246) is 1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide.
What is the SMILES notation for 1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide?
The canonical SMILES for 1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide is CN1CCC[C@H]1COc1nc2c(F)c(-c3cc(O)cc4ccccc34)c(CCC#N)cc2c2c1c(C(=O)NCCO)cn2C1C2CNC1C2.
What is the InChIKey of 1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide?
The InChIKey is RBMUCUNUMQNFAL-GFBFMFKPSA-N. The full InChI is InChI=1S/C38H39FN6O4/c1-44-12-5-8-24(44)20-49-38-32-29(37(48)41-11-13-46)19-45(35-23-16-30(35)42-18-23)36(32)28-15-22(7-4-10-40)31(33(39)34(28)43-38)27-17-25(47)14-21-6-2-3-9-26(21)27/h2-3,6,9,14-15,17,19,23-24,30,35,42,46-47H,4-5,7-8,11-13,16,18,20H2,1H3,(H,41,48)/t23?,24-,30?,35?/m0/s1.
What are the key properties of 1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide?
1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide has a molecular weight of 662.77 g/mol, XLogP of 5.04, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-6-fluoro-N-(2-hydroxyethyl)-7-(3-hydroxynaphthalen-1-yl)-4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-c]quinoline-3-carboxamide is sourced from PubChem (CID 156892246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).