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

C28H33N5O4 — CID 134335747

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

1-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 134335747) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 134335747
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 1-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCN(c2nc(OCCC)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C(CO)C1
• InChI: InChI=1S/C28H33N5O4/c1-3-13-37-28-29-24-17-31(25-15-21(35)14-19-7-5-6-8-22(19)25)10-9-23(24)27(30-28)33-12-11-32(26(36)4-2)16-20(33)18-34/h4-8,14-15,20,34-35H,2-3,9-13,16-18H2,1H3
• InChIKey: PVHPMTRZBDNMCW-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 102.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.88
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-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 134335747) is 1-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCC)nc3c2CCN(c2cc(O)cc4ccccc24)C3)C(CO)C1.

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

The InChIKey is PVHPMTRZBDNMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-3-13-37-28-29-24-17-31(25-15-21(35)14-19-7-5-6-8-22(19)25)10-9-23(24)27(30-28)33-12-11-32(26(36)4-2)16-20(33)18-34/h4-8,14-15,20,34-35H,2-3,9-13,16-18H2,1H3.

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

1-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 503.60 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(hydroxymethyl)-4-[7-(3-hydroxynaphthalen-1-yl)-2-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 134335747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).