2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C31H39ClN8O — CID 163270599

About 2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270599) has the molecular formula C31H39ClN8O and a molecular weight of 575.16 g/mol. Its IUPAC name is 2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270599
• Molecular Formula: C31H39ClN8O
• Molecular Weight: 575.16 g/mol
• Exact Mass: 574.29
• IUPAC Name: 2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CC[C@H](N2CCCc4cccc(Cl)c42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C31H39ClN8O/c1-4-28(41)39-16-15-37(18-23(39)12-13-33)30-25-11-10-22(40-14-6-8-21-7-5-9-26(32)29(21)40)17-27(25)34-31(35-30)38-19-24(20-38)36(2)3/h4-5,7,9,22-24H,1,6,8,10-12,14-20H2,2-3H3/t22-,23-/m0/s1
• InChIKey: IKSBAQYTKBUUOU-GOTSBHOMSA-N
• XLogP: 3.31
• TPSA: 82.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.16
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270599) is 2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c2CC[C@H](N2CCCc4cccc(Cl)c42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is IKSBAQYTKBUUOU-GOTSBHOMSA-N. The full InChI is InChI=1S/C31H39ClN8O/c1-4-28(41)39-16-15-37(18-23(39)12-13-33)30-25-11-10-22(40-14-6-8-21-7-5-9-26(32)29(21)40)17-27(25)34-31(35-30)38-19-24(20-38)36(2)3/h4-5,7,9,22-24H,1,6,8,10-12,14-20H2,2-3H3/t22-,23-/m0/s1.

What are the key properties of 2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 575.16 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(7S)-7-(8-chloro-3,4-dihydro-2H-quinolin-1-yl)-2-[3-(dimethylamino)azetidin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).