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

C32H40N6O3 — CID 164992782

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

1-[2-(hydroxymethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 164992782) has the molecular formula C32H40N6O3 and a molecular weight of 556.71 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-(hydroxymethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 164992782
• Molecular Formula: C32H40N6O3
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.32
• IUPAC Name: 1-[2-(hydroxymethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-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(OC[C@H]3CCCN(C)C3)nc3c2CCN(c2cccc4ccccc24)C3)CC1CO
• InChI: InChI=1S/C32H40N6O3/c1-3-30(40)38-17-16-37(19-25(38)21-39)31-27-13-15-36(29-12-6-10-24-9-4-5-11-26(24)29)20-28(27)33-32(34-31)41-22-23-8-7-14-35(2)18-23/h3-6,9-12,23,25,39H,1,7-8,13-22H2,2H3/t23-,25?/m0/s1
• InChIKey: LEFHGWCZMKCZMX-LFQPHHBNSA-N
• XLogP: 3.11
• 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	3.11
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-[2-(hydroxymethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-(hydroxymethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 164992782) is 1-[2-(hydroxymethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-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-[2-(hydroxymethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-(hydroxymethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-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(OC[C@H]3CCCN(C)C3)nc3c2CCN(c2cccc4ccccc24)C3)CC1CO.

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

The InChIKey is LEFHGWCZMKCZMX-LFQPHHBNSA-N. The full InChI is InChI=1S/C32H40N6O3/c1-3-30(40)38-17-16-37(19-25(38)21-39)31-27-13-15-36(29-12-6-10-24-9-4-5-11-26(24)29)20-28(27)33-32(34-31)41-22-23-8-7-14-35(2)18-23/h3-6,9-12,23,25,39H,1,7-8,13-22H2,2H3/t23-,25?/m0/s1.

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

1-[2-(hydroxymethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-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 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(hydroxymethyl)-4-[2-[[(3S)-1-methylpiperidin-3-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164992782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).