1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C36H43N7O2 — CID 155794204

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

1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155794204) has the molecular formula C36H43N7O2 and a molecular weight of 605.79 g/mol. Its IUPAC name is 1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 155794204
• Molecular Formula: C36H43N7O2
• Molecular Weight: 605.79 g/mol
• Exact Mass: 605.35
• IUPAC Name: 1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN4CCCC4)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C36H43N7O2/c1-4-32(44)43-20-19-42(22-28(43)21-37-3)34-29-13-18-41(31-12-8-11-27-10-7-9-26(2)33(27)31)23-30(29)38-35(39-34)45-25-36(14-15-36)24-40-16-5-6-17-40/h4,7-12,28H,1,5-6,13-25H2,2H3/t28-/m0/s1
• InChIKey: PWFQUGDQOAKNLH-NDEPHWFRSA-N
• XLogP: 4.88
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.79
LogP ≤ 5	4.88
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)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 155794204) is 1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN4CCCC4)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.

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

The InChIKey is PWFQUGDQOAKNLH-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H43N7O2/c1-4-32(44)43-20-19-42(22-28(43)21-37-3)34-29-13-18-41(31-12-8-11-27-10-7-9-26(2)33(27)31)23-30(29)38-35(39-34)45-25-36(14-15-36)24-40-16-5-6-17-40/h4,7-12,28H,1,5-6,13-25H2,2H3/t28-/m0/s1.

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

1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 605.79 g/mol, XLogP of 4.88, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155794204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).