8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

C42H47FN6O2 — CID 170732140

IUPAC8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
SMILESCC(=O)N1C(c2cc3c(OC(C)C4CCCN4C)nc4c(F)c(-c5cccc6c5C(C#N)CCC6)c(C)cc4c3n2C2C3CNC2C3)CC2CC21
InChIInChI=1S/C42H47FN6O2/c1-21-14-29-39(38(43)36(21)28-11-6-9-24-8-5-10-25(19-44)37(24)28)46-42(51-22(2)32-12-7-13-47(32)4)30-18-35(34-17-26-16-33(26)48(34)23(3)50)49(41(29)30)40-27-15-31(40)45-20-27/h6,9,11,14,18,22,25-27,31-34,40,45H,5,7-8,10,12-13,15-17,20H2,1-4H3
InChIKeyNLMNXMMPQUKBAC-UHFFFAOYSA-N
MW686.88 g/mol
LogP7.32
Rot. Bonds6

About 8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (PubChem CID 170732140) has the molecular formula C42H47FN6O2 and a molecular weight of 686.88 g/mol. Its IUPAC name is 8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
PubChem CID170732140
Molecular FormulaC42H47FN6O2
Molecular Weight686.88 g/mol
Exact Mass686.37
IUPAC Name8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
SMILESCC(=O)N1C(c2cc3c(OC(C)C4CCCN4C)nc4c(F)c(-c5cccc6c5C(C#N)CCC6)c(C)cc4c3n2C2C3CNC2C3)CC2CC21
InChIInChI=1S/C42H47FN6O2/c1-21-14-29-39(38(43)36(21)28-11-6-9-24-8-5-10-25(19-44)37(24)28)46-42(51-22(2)32-12-7-13-47(32)4)30-18-35(34-17-26-16-33(26)48(34)23(3)50)49(41(29)30)40-27-15-31(40)45-20-27/h6,9,11,14,18,22,25-27,31-34,40,45H,5,7-8,10,12-13,15-17,20H2,1-4H3
InChIKeyNLMNXMMPQUKBAC-UHFFFAOYSA-N
XLogP7.32
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.88
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(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-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(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-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (CID 170732140) is 8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(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-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(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-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is CC(=O)N1C(c2cc3c(OC(C)C4CCCN4C)nc4c(F)c(-c5cccc6c5C(C#N)CCC6)c(C)cc4c3n2C2C3CNC2C3)CC2CC21.
What is the InChIKey of 8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is NLMNXMMPQUKBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47FN6O2/c1-21-14-29-39(38(43)36(21)28-11-6-9-24-8-5-10-25(19-44)37(24)28)46-42(51-22(2)32-12-7-13-47(32)4)30-18-35(34-17-26-16-33(26)48(34)23(3)50)49(41(29)30)40-27-15-31(40)45-20-27/h6,9,11,14,18,22,25-27,31-34,40,45H,5,7-8,10,12-13,15-17,20H2,1-4H3.
What are the key properties of 8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 686.88 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(2-acetyl-2-azabicyclo[3.1.0]hexan-3-yl)-1-(2-azabicyclo[2.1.1]hexan-5-yl)-6-fluoro-8-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethoxy]pyrrolo[3,2-c]quinolin-7-yl]-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 170732140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).