1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C33H39ClN8O2 — CID 165173234

About 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]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-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165173234) has the molecular formula C33H39ClN8O2 and a molecular weight of 615.18 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]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-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173234
• Molecular Formula: C33H39ClN8O2
• Molecular Weight: 615.18 g/mol
• Exact Mass: 614.29
• IUPAC Name: 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]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](C)CN(C)CC3CC3)nc3c2CCN(c2cncc4cccc(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C33H39ClN8O2/c1-5-30(43)42-14-13-41(20-25(42)16-35-3)32-26-11-12-40(29-17-36-15-24-7-6-8-27(34)31(24)29)21-28(26)37-33(38-32)44-22(2)18-39(4)19-23-9-10-23/h5-8,15,17,22-23,25H,1,9-14,16,18-21H2,2,4H3/t22-,25-/m0/s1
• InChIKey: VTLDSHCOJIAEBZ-DHLKQENFSA-N
• XLogP: 4.47
• TPSA: 82.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.18
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]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-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173234) is 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]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-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]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-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]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](C)CN(C)CC3CC3)nc3c2CCN(c2cncc4cccc(Cl)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]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 VTLDSHCOJIAEBZ-DHLKQENFSA-N. The full InChI is InChI=1S/C33H39ClN8O2/c1-5-30(43)42-14-13-41(20-25(42)16-35-3)32-26-11-12-40(29-17-36-15-24-7-6-8-27(34)31(24)29)21-28(26)37-33(38-32)44-22(2)18-39(4)19-23-9-10-23/h5-8,15,17,22-23,25H,1,9-14,16,18-21H2,2,4H3/t22-,25-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]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-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]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 615.18 g/mol, XLogP of 4.47, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropylmethyl(methyl)amino]propan-2-yl]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 165173234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).