2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide

C35H42N8O3 — CID 140851398

About 2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide

2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide (PubChem CID 140851398) has the molecular formula C35H42N8O3 and a molecular weight of 622.77 g/mol. Its IUPAC name is 2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
• PubChem CID: 140851398
• Molecular Formula: C35H42N8O3
• Molecular Weight: 622.77 g/mol
• Exact Mass: 622.34
• IUPAC Name: 2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
• SMILES: [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3CC(=O)N(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C35H42N8O3/c1-5-32(44)43-19-18-42(21-27(43)20-36-2)34-29-15-17-41(31-14-8-11-25-10-6-7-13-28(25)31)22-30(29)37-35(38-34)46-24-26-12-9-16-40(26)23-33(45)39(3)4/h5-8,10-11,13-14,26-27H,1,9,12,15-24H2,3-4H3/t26-,27?/m0/s1
• InChIKey: ZGVPZMHGHMVWAG-QBHOUYDASA-N
• XLogP: 3.25
• TPSA: 89.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.77
LogP ≤ 5	3.25
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 2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide (CID 140851398) is 2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide is [C-]#[N+]CC1CN(c2nc(OC[C@@H]3CCCN3CC(=O)N(C)C)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.

What is the InChIKey of 2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide?

The InChIKey is ZGVPZMHGHMVWAG-QBHOUYDASA-N. The full InChI is InChI=1S/C35H42N8O3/c1-5-32(44)43-19-18-42(21-27(43)20-36-2)34-29-15-17-41(31-14-8-11-25-10-6-7-13-28(25)31)22-30(29)37-35(38-34)46-24-26-12-9-16-40(26)23-33(45)39(3)4/h5-8,10-11,13-14,26-27H,1,9,12,15-24H2,3-4H3/t26-,27?/m0/s1.

What are the key properties of 2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide?

2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 622.77 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 140851398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).