8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

C42H49FN6O2 — CID 174257665

IUPAC8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
SMILESCC(=O)N1[C@@H](c2cc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6c5C(C#N)CCC6)c(C)cc4c3n2[C@H]2[C@H]3CN[C@@H]2C3)CC[C@@H]1C
InChIInChI=1S/C42H49FN6O2/c1-22-17-30-39(38(43)36(22)29-12-7-10-26-9-6-11-27(20-44)37(26)29)46-42(51-24(3)33-13-8-16-47(33)5)31-19-35(34-15-14-23(2)48(34)25(4)50)49(41(30)31)40-28-18-32(40)45-21-28/h7,10,12,17,19,23-24,27-28,32-34,40,45H,6,8-9,11,13-16,18,21H2,1-5H3/t23-,24-,27?,28+,32+,33-,34+,40-/m0/s1
InChIKeyMSJVSOHSUVBNQP-VCDMKKSZSA-N
MW688.89 g/mol
LogP7.71
Rot. Bonds6

About 8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (PubChem CID 174257665) has the molecular formula C42H49FN6O2 and a molecular weight of 688.89 g/mol. Its IUPAC name is 8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
PubChem CID174257665
Molecular FormulaC42H49FN6O2
Molecular Weight688.89 g/mol
Exact Mass688.39
IUPAC Name8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
SMILESCC(=O)N1[C@@H](c2cc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6c5C(C#N)CCC6)c(C)cc4c3n2[C@H]2[C@H]3CN[C@@H]2C3)CC[C@@H]1C
InChIInChI=1S/C42H49FN6O2/c1-22-17-30-39(38(43)36(22)29-12-7-10-26-9-6-11-27(20-44)37(26)29)46-42(51-24(3)33-13-8-16-47(33)5)31-19-35(34-15-14-23(2)48(34)25(4)50)49(41(30)31)40-28-18-32(40)45-21-28/h7,10,12,17,19,23-24,27-28,32-34,40,45H,6,8-9,11,13-16,18,21H2,1-5H3/t23-,24-,27?,28+,32+,33-,34+,40-/m0/s1
InChIKeyMSJVSOHSUVBNQP-VCDMKKSZSA-N
XLogP7.71
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.89
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of 8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (CID 174257665) is 8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for 8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for 8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is CC(=O)N1[C@@H](c2cc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5cccc6c5C(C#N)CCC6)c(C)cc4c3n2[C@H]2[C@H]3CN[C@@H]2C3)CC[C@@H]1C.
What is the InChIKey of 8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is MSJVSOHSUVBNQP-VCDMKKSZSA-N. The full InChI is InChI=1S/C42H49FN6O2/c1-22-17-30-39(38(43)36(22)29-12-7-10-26-9-6-11-27(20-44)37(26)29)46-42(51-24(3)33-13-8-16-47(33)5)31-19-35(34-15-14-23(2)48(34)25(4)50)49(41(30)31)40-28-18-32(40)45-21-28/h7,10,12,17,19,23-24,27-28,32-34,40,45H,6,8-9,11,13-16,18,21H2,1-5H3/t23-,24-,27?,28+,32+,33-,34+,40-/m0/s1.
What are the key properties of 8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 688.89 g/mol, XLogP of 7.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2R,5S)-1-acetyl-5-methylpyrrolidin-2-yl]-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-6-fluoro-8-methyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 174257665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).