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

C31H38N6O4 — CID 146517345

About 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-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-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 146517345) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-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-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146517345
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-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(O[C@H](C)CN3CCC(O)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C31H38N6O4/c1-3-29(40)35-12-14-36(15-13-35)30-26-9-11-37(28-17-24(39)16-22-6-4-5-7-25(22)28)20-27(26)32-31(33-30)41-21(2)18-34-10-8-23(38)19-34/h3-7,16-17,21,23,38-39H,1,8-15,18-20H2,2H3/t21-,23?/m1/s1
• InChIKey: VQDADQAGFAHIJS-FKHAVUOCSA-N
• XLogP: 2.57
• TPSA: 105.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-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-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 146517345) is 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-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-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-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-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-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(O[C@H](C)CN3CCC(O)C3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

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

The InChIKey is VQDADQAGFAHIJS-FKHAVUOCSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-3-29(40)35-12-14-36(15-13-35)30-26-9-11-37(28-17-24(39)16-22-6-4-5-7-25(22)28)20-27(26)32-31(33-30)41-21(2)18-34-10-8-23(38)19-34/h3-7,16-17,21,23,38-39H,1,8-15,18-20H2,2H3/t21-,23?/m1/s1.

What are the key properties of 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-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-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 558.68 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-(3-hydroxynaphthalen-1-yl)-2-[(2R)-1-(3-hydroxypyrrolidin-1-yl)propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146517345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).