3-[[7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N,N-dimethylcyclopentane-1-sulfonamide

C32H43ClN8O4S — CID 155794074

About 3-[[7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N,N-dimethylcyclopentane-1-sulfonamide

3-[[7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N,N-dimethylcyclopentane-1-sulfonamide (PubChem CID 155794074) has the molecular formula C32H43ClN8O4S and a molecular weight of 671.27 g/mol. Its IUPAC name is 3-[[7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N,N-dimethylcyclopentane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[[7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N,N-dimethylcyclopentane-1-sulfonamide
• PubChem CID: 155794074
• Molecular Formula: C32H43ClN8O4S
• Molecular Weight: 671.27 g/mol
• Exact Mass: 670.28
• IUPAC Name: 3-[[7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N,N-dimethylcyclopentane-1-sulfonamide
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC3(N(C)C)CCC(S(=O)(=O)N(C)C)C3)nc3c2CCN(c2ccccc2Cl)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C32H43ClN8O4S/c1-7-29(42)41-17-16-40(20-23(41)19-34-2)30-25-13-15-39(28-11-9-8-10-26(28)33)21-27(25)35-31(36-30)45-22-32(37(3)4)14-12-24(18-32)46(43,44)38(5)6/h7-11,23-24H,1,12-22H2,3-6H3/t23-,24?,32?/m0/s1
• InChIKey: YABZIOSHGRPPNL-YDVPNBHZSA-N
• XLogP: 2.94
• TPSA: 106.78 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.27
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N,N-dimethylcyclopentane-1-sulfonamide (CID 155794074) is 3-[[7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N,N-dimethylcyclopentane-1-sulfonamide.

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

The canonical SMILES for 3-[[7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N,N-dimethylcyclopentane-1-sulfonamide is [C-]#[N+]C[C@H]1CN(c2nc(OCC3(N(C)C)CCC(S(=O)(=O)N(C)C)C3)nc3c2CCN(c2ccccc2Cl)C3)CCN1C(=O)C=C.

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

The InChIKey is YABZIOSHGRPPNL-YDVPNBHZSA-N. The full InChI is InChI=1S/C32H43ClN8O4S/c1-7-29(42)41-17-16-40(20-23(41)19-34-2)30-25-13-15-39(28-11-9-8-10-26(28)33)21-27(25)35-31(36-30)45-22-32(37(3)4)14-12-24(18-32)46(43,44)38(5)6/h7-11,23-24H,1,12-22H2,3-6H3/t23-,24?,32?/m0/s1.

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

3-[[7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N,N-dimethylcyclopentane-1-sulfonamide has a molecular weight of 671.27 g/mol, XLogP of 2.94, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-3-(dimethylamino)-N,N-dimethylcyclopentane-1-sulfonamide is sourced from PubChem (CID 155794074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).