2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C30H29N7O2 — CID 167122586

About 2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 167122586) has the molecular formula C30H29N7O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 167122586
• Molecular Formula: C30H29N7O2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.24
• IUPAC Name: 2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(-c3cccnc3)nc3c2NC(=O)C2(CCCc4ccccc42)C3)CC1CC#N
• InChI: InChI=1S/C30H29N7O2/c1-2-25(38)37-16-15-36(19-22(37)11-13-31)28-26-24(33-27(35-28)21-9-6-14-32-18-21)17-30(29(39)34-26)12-5-8-20-7-3-4-10-23(20)30/h2-4,6-7,9-10,14,18,22H,1,5,8,11-12,15-17,19H2,(H,34,39)
• InChIKey: JPOUPAXSUKUZLY-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 115.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 167122586) is 2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(-c3cccnc3)nc3c2NC(=O)C2(CCCc4ccccc42)C3)CC1CC#N.

What is the InChIKey of 2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is JPOUPAXSUKUZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O2/c1-2-25(38)37-16-15-36(19-22(37)11-13-31)28-26-24(33-27(35-28)21-9-6-14-32-18-21)17-30(29(39)34-26)12-5-8-20-7-3-4-10-23(20)30/h2-4,6-7,9-10,14,18,22H,1,5,8,11-12,15-17,19H2,(H,34,39).

What are the key properties of 2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 519.61 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6'-oxo-2'-pyridin-3-ylspiro[2,3-dihydro-1H-naphthalene-4,7'-5,8-dihydropyrido[3,2-d]pyrimidine]-4'-yl)-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 167122586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).