1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C31H40ClN7O2 — CID 155793822

About 1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 155793822) has the molecular formula C31H40ClN7O2 and a molecular weight of 578.16 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 155793822
• Molecular Formula: C31H40ClN7O2
• Molecular Weight: 578.16 g/mol
• Exact Mass: 577.29
• IUPAC Name: 1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC3(N(C)C)CCCCC3)nc3c2CCN(c2ccccc2Cl)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C31H40ClN7O2/c1-5-28(40)39-18-17-38(20-23(39)19-33-2)29-24-13-16-37(27-12-8-7-11-25(27)32)21-26(24)34-30(35-29)41-22-31(36(3)4)14-9-6-10-15-31/h5,7-8,11-12,23H,1,6,9-10,13-22H2,3-4H3/t23-/m0/s1
• InChIKey: ASJKNOZDRXHOAW-QHCPKHFHSA-N
• XLogP: 4.46
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.16
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 155793822) is 1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC3(N(C)C)CCCCC3)nc3c2CCN(c2ccccc2Cl)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is ASJKNOZDRXHOAW-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H40ClN7O2/c1-5-28(40)39-18-17-38(20-23(39)19-33-2)29-24-13-16-37(27-12-8-7-11-25(27)32)21-26(24)34-30(35-29)41-22-31(36(3)4)14-9-6-10-15-31/h5,7-8,11-12,23H,1,6,9-10,13-22H2,3-4H3/t23-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 578.16 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(2-chlorophenyl)-2-[[1-(dimethylamino)cyclohexyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155793822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).