(E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide

C29H34N6O3 — CID 142595436

About (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide

(E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide (PubChem CID 142595436) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide
• PubChem CID: 142595436
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide
• SMILES: COc1nc2c(c(N3CCN(C(=O)/C=C/C(=O)N(C)C)CC3)n1)CCN(c1cccc3cccc(C)c13)C2
• InChI: InChI=1S/C29H34N6O3/c1-20-7-5-8-21-9-6-10-24(27(20)21)35-14-13-22-23(19-35)30-29(38-4)31-28(22)34-17-15-33(16-18-34)26(37)12-11-25(36)32(2)3/h5-12H,13-19H2,1-4H3/b12-11+
• InChIKey: LIBSXTZDDCYSBO-VAWYXSNFSA-N
• XLogP: 2.80
• TPSA: 82.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide?

The IUPAC name of (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide (CID 142595436) is (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide.

What is the SMILES notation for (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide?

The canonical SMILES for (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide is COc1nc2c(c(N3CCN(C(=O)/C=C/C(=O)N(C)C)CC3)n1)CCN(c1cccc3cccc(C)c13)C2.

What is the InChIKey of (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide?

The InChIKey is LIBSXTZDDCYSBO-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-20-7-5-8-21-9-6-10-24(27(20)21)35-14-13-22-23(19-35)30-29(38-4)31-28(22)34-17-15-33(16-18-34)26(37)12-11-25(36)32(2)3/h5-12H,13-19H2,1-4H3/b12-11+.

What are the key properties of (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide?

(E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide has a molecular weight of 514.63 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-N,N-dimethyl-4-oxobut-2-enamide is sourced from PubChem (CID 142595436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).