1-[(2R)-4-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C34H38ClN7O2 — CID 165173971

About 1-[(2R)-4-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165173971) has the molecular formula C34H38ClN7O2 and a molecular weight of 612.18 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-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-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173971
• Molecular Formula: C34H38ClN7O2
• Molecular Weight: 612.18 g/mol
• Exact Mass: 611.28
• IUPAC Name: 1-[(2R)-4-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-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(OCCN(C)C34CC(C3)C4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C34H38ClN7O2/c1-4-30(43)42-14-13-41(21-25(42)20-36-2)32-26-11-12-40(29-10-6-8-24-7-5-9-27(35)31(24)29)22-28(26)37-33(38-32)44-16-15-39(3)34-17-23(18-34)19-34/h4-10,23,25H,1,11-22H2,3H3/t23?,25-,34?/m0/s1
• InChIKey: JSVBATQACYXAJU-STEWZVENSA-N
• XLogP: 4.83
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.18
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-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-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-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173971) is 1-[(2R)-4-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-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-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-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-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-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(OCCN(C)C34CC(C3)C4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is JSVBATQACYXAJU-STEWZVENSA-N. The full InChI is InChI=1S/C34H38ClN7O2/c1-4-30(43)42-14-13-41(21-25(42)20-36-2)32-26-11-12-40(29-10-6-8-24-7-5-9-27(35)31(24)29)22-28(26)37-33(38-32)44-16-15-39(3)34-17-23(18-34)19-34/h4-10,23,25H,1,11-22H2,3H3/t23?,25-,34?/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-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 612.18 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[2-[1-bicyclo[1.1.1]pentanyl(methyl)amino]ethoxy]-7-(8-chloronaphthalen-1-yl)-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 165173971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).