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

C32H40N6O3 — CID 163563152

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

1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methoxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 163563152) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methoxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methoxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 163563152
• Molecular Formula: C32H40N6O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.32
• IUPAC Name: 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methoxymethyl]-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(COCC3CCCN(C)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C32H40N6O3/c1-3-31(40)36-13-15-37(16-14-36)32-27-10-12-38(29-18-25(39)17-24-8-4-5-9-26(24)29)20-28(27)33-30(34-32)22-41-21-23-7-6-11-35(2)19-23/h3-5,8-9,17-18,23,39H,1,6-7,10-16,19-22H2,2H3
• InChIKey: FSYVUVKTUBFVNZ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
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-[(1-methylpiperidin-3-yl)methoxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methoxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 163563152) is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methoxymethyl]-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-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methoxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methoxymethyl]-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(COCC3CCCN(C)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

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

The InChIKey is FSYVUVKTUBFVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-3-31(40)36-13-15-37(16-14-36)32-27-10-12-38(29-18-25(39)17-24-8-4-5-9-26(24)29)20-28(27)33-30(34-32)22-41-21-23-7-6-11-35(2)19-23/h3-5,8-9,17-18,23,39H,1,6-7,10-16,19-22H2,2H3.

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

1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylpiperidin-3-yl)methoxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 556.71 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 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-[(1-methylpiperidin-3-yl)methoxymethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163563152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).