2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile

C32H38N6O2 — CID 158525505

About 2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile

2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (PubChem CID 158525505) has the molecular formula C32H38N6O2 and a molecular weight of 538.70 g/mol. Its IUPAC name is 2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
• PubChem CID: 158525505
• Molecular Formula: C32H38N6O2
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.31
• IUPAC Name: 2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
• SMILES: N#CCC1CCCN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2cccc4ccccc24)C3)C1
• InChI: InChI=1S/C32H38N6O2/c33-13-11-23-6-4-14-38(19-23)31-28-12-16-37(30-10-3-8-24-7-1-2-9-27(24)30)21-29(28)34-32(35-31)39-17-5-15-36-20-26-18-25(36)22-40-26/h1-3,7-10,23,25-26H,4-6,11-12,14-22H2/t23?,25-,26-/m0/s1
• InChIKey: FWYLTAVFFHQRJF-HUASTKEASA-N
• XLogP: 4.56
• TPSA: 77.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?

The IUPAC name of 2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (CID 158525505) is 2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?

The canonical SMILES for 2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is N#CCC1CCCN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2cccc4ccccc24)C3)C1.

What is the InChIKey of 2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?

The InChIKey is FWYLTAVFFHQRJF-HUASTKEASA-N. The full InChI is InChI=1S/C32H38N6O2/c33-13-11-23-6-4-14-38(19-23)31-28-12-16-37(30-10-3-8-24-7-1-2-9-27(24)30)21-29(28)34-32(35-31)39-17-5-15-36-20-26-18-25(36)22-40-26/h1-3,7-10,23,25-26H,4-6,11-12,14-22H2/t23?,25-,26-/m0/s1.

What are the key properties of 2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?

2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile has a molecular weight of 538.70 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[7-naphthalen-1-yl-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is sourced from PubChem (CID 158525505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).