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

C34H39N7O3 — CID 155124658

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

2-[4-[7-naphthalen-1-yl-2-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155124658) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is 2-[4-[7-naphthalen-1-yl-2-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-naphthalen-1-yl-2-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155124658
• Molecular Formula: C34H39N7O3
• Molecular Weight: 593.73 g/mol
• Exact Mass: 593.31
• IUPAC Name: 2-[4-[7-naphthalen-1-yl-2-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCCCN3CC4CC3CO4)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N
• InChI: InChI=1S/C34H39N7O3/c1-2-32(42)41-17-16-40(20-25(41)11-13-35)33-29-12-15-39(31-10-5-8-24-7-3-4-9-28(24)31)22-30(29)36-34(37-33)43-18-6-14-38-21-27-19-26(38)23-44-27/h2-5,7-10,25-27H,1,6,11-12,14-23H2
• InChIKey: VVPMTYNWDZSINU-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[7-naphthalen-1-yl-2-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155124658) is 2-[4-[7-naphthalen-1-yl-2-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[4-[7-naphthalen-1-yl-2-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCCN3CC4CC3CO4)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N.

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

The InChIKey is VVPMTYNWDZSINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O3/c1-2-32(42)41-17-16-40(20-25(41)11-13-35)33-29-12-15-39(31-10-5-8-24-7-3-4-9-28(24)31)22-30(29)36-34(37-33)43-18-6-14-38-21-27-19-26(38)23-44-27/h2-5,7-10,25-27H,1,6,11-12,14-23H2.

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

2-[4-[7-naphthalen-1-yl-2-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 593.73 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-naphthalen-1-yl-2-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155124658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).