1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C34H41ClN8O2 — CID 165174058

About 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-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)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165174058) has the molecular formula C34H41ClN8O2 and a molecular weight of 629.21 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-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)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165174058
• Molecular Formula: C34H41ClN8O2
• Molecular Weight: 629.21 g/mol
• Exact Mass: 628.30
• IUPAC Name: 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-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(OC[C@H](C)N(C)[C@H](C)C3CC3)nc3c2CCN(c2cncc4cccc(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C34H41ClN8O2/c1-6-31(44)43-15-14-42(19-26(43)17-36-4)33-27-12-13-41(30-18-37-16-25-8-7-9-28(35)32(25)30)20-29(27)38-34(39-33)45-21-22(2)40(5)23(3)24-10-11-24/h6-9,16,18,22-24,26H,1,10-15,17,19-21H2,2-3,5H3/t22-,23+,26-/m0/s1
• InChIKey: LOTGUHZMFNQCBC-ZEVJAHDQSA-N
• XLogP: 4.86
• TPSA: 82.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.21
LogP ≤ 5	4.86
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)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-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)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165174058) is 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-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)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-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)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-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(OC[C@H](C)N(C)[C@H](C)C3CC3)nc3c2CCN(c2cncc4cccc(Cl)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is LOTGUHZMFNQCBC-ZEVJAHDQSA-N. The full InChI is InChI=1S/C34H41ClN8O2/c1-6-31(44)43-15-14-42(19-26(43)17-36-4)33-27-12-13-41(30-18-37-16-25-8-7-9-28(35)32(25)30)20-29(27)38-34(39-33)45-21-22(2)40(5)23(3)24-10-11-24/h6-9,16,18,22-24,26H,1,10-15,17,19-21H2,2-3,5H3/t22-,23+,26-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-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)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-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 629.21 g/mol, XLogP of 4.86, 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)-2-[[(1R)-1-cyclopropylethyl]-methylamino]propoxy]-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 165174058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).