1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine

C29H36N6O3 — CID 145405064

About 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine

1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine (PubChem CID 145405064) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine.

Molecular Properties

• Compound Name: 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine
• PubChem CID: 145405064
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine
• SMILES: C1CCNC1.C=CC(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C25H27N5O3.C4H9N/c1-3-23(32)28-10-12-29(13-11-28)24-20-8-9-30(16-21(20)26-25(27-24)33-2)22-15-18(31)14-17-6-4-5-7-19(17)22;1-2-4-5-3-1/h3-7,14-15,31H,1,8-13,16H2,2H3;5H,1-4H2
• InChIKey: LYPMPRPIZAUYQD-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine?

The IUPAC name of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine (CID 145405064) is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine.

What is the SMILES notation for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine?

The canonical SMILES for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine is C1CCNC1.C=CC(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine?

The InChIKey is LYPMPRPIZAUYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3.C4H9N/c1-3-23(32)28-10-12-29(13-11-28)24-20-8-9-30(16-21(20)26-25(27-24)33-2)22-15-18(31)14-17-6-4-5-7-19(17)22;1-2-4-5-3-1/h3-7,14-15,31H,1,8-13,16H2,2H3;5H,1-4H2.

What are the key properties of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine?

1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine has a molecular weight of 516.65 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;pyrrolidine is sourced from PubChem (CID 145405064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).