3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide

C32H41ClN8O3 — CID 155794354

About 3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide

3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide (PubChem CID 155794354) has the molecular formula C32H41ClN8O3 and a molecular weight of 621.19 g/mol. Its IUPAC name is 3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide
• PubChem CID: 155794354
• Molecular Formula: C32H41ClN8O3
• Molecular Weight: 621.19 g/mol
• Exact Mass: 620.30
• IUPAC Name: 3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3(N(C)C)CCC(C(=O)NC)C3)nc3c2CCN(c2ccccc2Cl)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H41ClN8O3/c1-5-28(42)41-17-16-40(19-23(41)11-14-34)29-24-12-15-39(27-9-7-6-8-25(27)33)20-26(24)36-31(37-29)44-21-32(38(3)4)13-10-22(18-32)30(43)35-2/h5-9,22-23H,1,10-13,15-21H2,2-4H3,(H,35,43)/t22?,23-,32?/m0/s1
• InChIKey: DSXSKSVSLRKQAH-HOEDSTDZSA-N
• XLogP: 3.03
• TPSA: 117.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.19
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide?

The IUPAC name of 3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide (CID 155794354) is 3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide.

What is the SMILES notation for 3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide?

The canonical SMILES for 3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide is C=CC(=O)N1CCN(c2nc(OCC3(N(C)C)CCC(C(=O)NC)C3)nc3c2CCN(c2ccccc2Cl)C3)C[C@@H]1CC#N.

What is the InChIKey of 3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide?

The InChIKey is DSXSKSVSLRKQAH-HOEDSTDZSA-N. The full InChI is InChI=1S/C32H41ClN8O3/c1-5-28(42)41-17-16-40(19-23(41)11-14-34)29-24-12-15-39(27-9-7-6-8-25(27)33)20-26(24)36-31(37-29)44-21-32(38(3)4)13-10-22(18-32)30(43)35-2/h5-9,22-23H,1,10-13,15-21H2,2-4H3,(H,35,43)/t22?,23-,32?/m0/s1.

What are the key properties of 3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide?

3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide has a molecular weight of 621.19 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(2-chlorophenyl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 155794354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).