1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C33H33ClN8O2 — CID 171413501

About 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171413501) has the molecular formula C33H33ClN8O2 and a molecular weight of 609.13 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171413501
• Molecular Formula: C33H33ClN8O2
• Molecular Weight: 609.13 g/mol
• Exact Mass: 608.24
• IUPAC Name: 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3nc(-c4cncc5cccc(Cl)c45)ccc23)CCN1C(=O)C=C
• InChI: InChI=1S/C33H33ClN8O2/c1-3-28(43)42-16-15-40(20-23(42)18-35-2)31-24-9-10-27(25-19-36-17-22-7-4-8-26(34)29(22)25)37-30(24)38-32(39-31)44-21-33-11-5-13-41(33)14-6-12-33/h3-4,7-10,17,19,23H,1,5-6,11-16,18,20-21H2/t23-/m0/s1
• InChIKey: QHXHMDHUSIXHDN-QHCPKHFHSA-N
• XLogP: 5.02
• TPSA: 91.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.13
LogP ≤ 5	5.02
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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171413501) is 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3nc(-c4cncc5cccc(Cl)c45)ccc23)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is QHXHMDHUSIXHDN-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H33ClN8O2/c1-3-28(43)42-16-15-40(20-23(42)18-35-2)31-24-9-10-27(25-19-36-17-22-7-4-8-26(34)29(22)25)37-30(24)38-32(39-31)44-21-33-11-5-13-41(33)14-6-12-33/h3-4,7-10,17,19,23H,1,5-6,11-16,18,20-21H2/t23-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 609.13 g/mol, XLogP of 5.02, 7 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-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[2,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171413501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).