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

C33H38ClN7O2 — CID 165173994

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1R,2R)-2-(dimethylamino)cyclopentyl]oxy-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-(8-chloronaphthalen-1-yl)-2-[(1R,2R)-2-(dimethylamino)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165173994) has the molecular formula C33H38ClN7O2 and a molecular weight of 600.17 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1R,2R)-2-(dimethylamino)cyclopentyl]oxy-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-(8-chloronaphthalen-1-yl)-2-[(1R,2R)-2-(dimethylamino)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173994
• Molecular Formula: C33H38ClN7O2
• Molecular Weight: 600.17 g/mol
• Exact Mass: 599.28
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1R,2R)-2-(dimethylamino)cyclopentyl]oxy-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(O[C@@H]3CCC[C@H]3N(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C33H38ClN7O2/c1-5-30(42)41-18-17-40(20-23(41)19-35-2)32-24-15-16-39(28-13-7-10-22-9-6-11-25(34)31(22)28)21-26(24)36-33(37-32)43-29-14-8-12-27(29)38(3)4/h5-7,9-11,13,23,27,29H,1,8,12,14-21H2,3-4H3/t23-,27+,29+/m0/s1
• InChIKey: QNJLPWOZWAGOSN-TZIIFLTASA-N
• XLogP: 4.83
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.17
LogP ≤ 5	4.83
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-(8-chloronaphthalen-1-yl)-2-[(1R,2R)-2-(dimethylamino)cyclopentyl]oxy-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-(8-chloronaphthalen-1-yl)-2-[(1R,2R)-2-(dimethylamino)cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173994) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1R,2R)-2-(dimethylamino)cyclopentyl]oxy-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-(8-chloronaphthalen-1-yl)-2-[(1R,2R)-2-(dimethylamino)cyclopentyl]oxy-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-(8-chloronaphthalen-1-yl)-2-[(1R,2R)-2-(dimethylamino)cyclopentyl]oxy-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(O[C@@H]3CCC[C@H]3N(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.

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

The InChIKey is QNJLPWOZWAGOSN-TZIIFLTASA-N. The full InChI is InChI=1S/C33H38ClN7O2/c1-5-30(42)41-18-17-40(20-23(41)19-35-2)32-24-15-16-39(28-13-7-10-22-9-6-11-25(34)31(22)28)21-26(24)36-33(37-32)43-29-14-8-12-27(29)38(3)4/h5-7,9-11,13,23,27,29H,1,8,12,14-21H2,3-4H3/t23-,27+,29+/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1R,2R)-2-(dimethylamino)cyclopentyl]oxy-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-(8-chloronaphthalen-1-yl)-2-[(1R,2R)-2-(dimethylamino)cyclopentyl]oxy-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 600.17 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1R,2R)-2-(dimethylamino)cyclopentyl]oxy-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 165173994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).