3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile

C29H35N4O3P — CID 172515622

About 3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile

3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 172515622) has the molecular formula C29H35N4O3P and a molecular weight of 518.60 g/mol. Its IUPAC name is 3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
• PubChem CID: 172515622
• Molecular Formula: C29H35N4O3P
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.24
• IUPAC Name: 3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1P1(=O)CCC2(CCOCC2)CC1
• InChI: InChI=1S/C29H35N4O3P/c1-19-22(18-30)6-5-7-23(19)20(2)31-28-24-16-27(26(35-4)17-25(24)32-21(3)33-28)37(34)14-10-29(11-15-37)8-12-36-13-9-29/h5-7,16-17,20H,8-15H2,1-4H3,(H,31,32,33)/t20-/m1/s1
• InChIKey: HZGKVLSLLYCFQT-HXUWFJFHSA-N
• XLogP: 5.88
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?

The IUPAC name of 3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile (CID 172515622) is 3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile.

What is the SMILES notation for 3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?

The canonical SMILES for 3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C#N)c3C)c2cc1P1(=O)CCC2(CCOCC2)CC1.

What is the InChIKey of 3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?

The InChIKey is HZGKVLSLLYCFQT-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H35N4O3P/c1-19-22(18-30)6-5-7-23(19)20(2)31-28-24-16-27(26(35-4)17-25(24)32-21(3)33-28)37(34)14-10-29(11-15-37)8-12-36-13-9-29/h5-7,16-17,20H,8-15H2,1-4H3,(H,31,32,33)/t20-/m1/s1.

What are the key properties of 3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile?

3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 518.60 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-[[7-methoxy-2-methyl-6-(3-oxo-9-oxa-3λ5-phosphaspiro[5.5]undecan-3-yl)quinazolin-4-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 172515622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).