2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

C32H41ClN6O — CID 164919609

About 2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile

2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (PubChem CID 164919609) has the molecular formula C32H41ClN6O and a molecular weight of 561.17 g/mol. Its IUPAC name is 2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• PubChem CID: 164919609
• Molecular Formula: C32H41ClN6O
• Molecular Weight: 561.17 g/mol
• Exact Mass: 560.30
• IUPAC Name: 2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile
• SMILES: CNC1CN(C2CCN(C(=O)c3ccc(N4CCC5(CC4)C[C@H](C)N(c4ccc(C#N)c(Cl)c4)C5)cc3)CC2)C1
• InChI: InChI=1S/C32H41ClN6O/c1-23-18-32(22-39(23)29-8-5-25(19-34)30(33)17-29)11-15-36(16-12-32)27-6-3-24(4-7-27)31(40)37-13-9-28(10-14-37)38-20-26(21-38)35-2/h3-8,17,23,26,28,35H,9-16,18,20-22H2,1-2H3/t23-/m0/s1
• InChIKey: HFTSIRCBQHAQNG-QHCPKHFHSA-N
• XLogP: 4.61
• TPSA: 65.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.17
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The IUPAC name of 2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile (CID 164919609) is 2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile.

What is the SMILES notation for 2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The canonical SMILES for 2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is CNC1CN(C2CCN(C(=O)c3ccc(N4CCC5(CC4)C[C@H](C)N(c4ccc(C#N)c(Cl)c4)C5)cc3)CC2)C1.

What is the InChIKey of 2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

The InChIKey is HFTSIRCBQHAQNG-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H41ClN6O/c1-23-18-32(22-39(23)29-8-5-25(19-34)30(33)17-29)11-15-36(16-12-32)27-6-3-24(4-7-27)31(40)37-13-9-28(10-14-37)38-20-26(21-38)35-2/h3-8,17,23,26,28,35H,9-16,18,20-22H2,1-2H3/t23-/m0/s1.

What are the key properties of 2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile?

2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile has a molecular weight of 561.17 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[(3S)-3-methyl-8-[4-[4-[3-(methylamino)azetidin-1-yl]piperidine-1-carbonyl]phenyl]-2,8-diazaspiro[4.5]decan-2-yl]benzonitrile is sourced from PubChem (CID 164919609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).