2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

C34H31Cl2N9O — CID 159270163

About 2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile

2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (PubChem CID 159270163) has the molecular formula C34H31Cl2N9O and a molecular weight of 652.59 g/mol. Its IUPAC name is 2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• PubChem CID: 159270163
• Molecular Formula: C34H31Cl2N9O
• Molecular Weight: 652.59 g/mol
• Exact Mass: 651.20
• IUPAC Name: 2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile
• SMILES: CC#CC(=O)N1CC[C@H](n2nnc3c(N4CC(N(C)C)C4)nc4c(Cl)c(-c5cccc6cccnc56)c(Cl)cc4c32)C[C@H]1CC#N
• InChI: InChI=1S/C34H31Cl2N9O/c1-4-7-27(46)44-15-12-22(16-21(44)11-13-37)45-33-25-17-26(35)28(24-10-5-8-20-9-6-14-38-30(20)24)29(36)31(25)39-34(32(33)40-41-45)43-18-23(19-43)42(2)3/h5-6,8-10,14,17,21-23H,11-12,15-16,18-19H2,1-3H3/t21-,22+/m1/s1
• InChIKey: KXPLWHRJEPNNPJ-YADHBBJMSA-N
• XLogP: 5.72
• TPSA: 107.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.59
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile (CID 159270163) is 2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is CC#CC(=O)N1CC[C@H](n2nnc3c(N4CC(N(C)C)C4)nc4c(Cl)c(-c5cccc6cccnc56)c(Cl)cc4c32)C[C@H]1CC#N.

What is the InChIKey of 2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

The InChIKey is KXPLWHRJEPNNPJ-YADHBBJMSA-N. The full InChI is InChI=1S/C34H31Cl2N9O/c1-4-7-27(46)44-15-12-22(16-21(44)11-13-37)45-33-25-17-26(35)28(24-10-5-8-20-9-6-14-38-30(20)24)29(36)31(25)39-34(32(33)40-41-45)43-18-23(19-43)42(2)3/h5-6,8-10,14,17,21-23H,11-12,15-16,18-19H2,1-3H3/t21-,22+/m1/s1.

What are the key properties of 2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile?

2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile has a molecular weight of 652.59 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S)-1-but-2-ynoyl-4-[6,8-dichloro-4-[3-(dimethylamino)azetidin-1-yl]-7-quinolin-8-yltriazolo[4,5-c]quinolin-1-yl]piperidin-2-yl]acetonitrile is sourced from PubChem (CID 159270163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).