(8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile

C29H23N3O — CID 155602053

IUPAC(8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
SMILESCC1=NC2=C(C#N)[C@@H](C3=CC=CC3)C3=C(C[C@H](c4ccccc4)CC3=O)N2c2ccccc21
InChIInChI=1S/C29H23N3O/c1-18-22-13-7-8-14-24(22)32-25-15-21(19-9-3-2-4-10-19)16-26(33)28(25)27(20-11-5-6-12-20)23(17-30)29(32)31-18/h2-11,13-14,21,27H,12,15-16H2,1H3/t21-,27+/m0/s1
InChIKeyMMYLMHPYVMPZDY-KDYSTLNUSA-N
MW429.52 g/mol
LogP5.97
Rot. Bonds2

About (8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile

(8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile (PubChem CID 155602053) has the molecular formula C29H23N3O and a molecular weight of 429.52 g/mol. Its IUPAC name is (8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile.

Molecular Properties

Compound Name(8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
PubChem CID155602053
Molecular FormulaC29H23N3O
Molecular Weight429.52 g/mol
Exact Mass429.18
IUPAC Name(8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile
SMILESCC1=NC2=C(C#N)[C@@H](C3=CC=CC3)C3=C(C[C@H](c4ccccc4)CC3=O)N2c2ccccc21
InChIInChI=1S/C29H23N3O/c1-18-22-13-7-8-14-24(22)32-25-15-21(19-9-3-2-4-10-19)16-26(33)28(25)27(20-11-5-6-12-20)23(17-30)29(32)31-18/h2-11,13-14,21,27H,12,15-16H2,1H3/t21-,27+/m0/s1
InChIKeyMMYLMHPYVMPZDY-KDYSTLNUSA-N
XLogP5.97
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
The IUPAC name of (8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile (CID 155602053) is (8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile.
What is the SMILES notation for (8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
The canonical SMILES for (8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile is CC1=NC2=C(C#N)[C@@H](C3=CC=CC3)C3=C(C[C@H](c4ccccc4)CC3=O)N2c2ccccc21.
What is the InChIKey of (8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
The InChIKey is MMYLMHPYVMPZDY-KDYSTLNUSA-N. The full InChI is InChI=1S/C29H23N3O/c1-18-22-13-7-8-14-24(22)32-25-15-21(19-9-3-2-4-10-19)16-26(33)28(25)27(20-11-5-6-12-20)23(17-30)29(32)31-18/h2-11,13-14,21,27H,12,15-16H2,1H3/t21-,27+/m0/s1.
What are the key properties of (8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile?
(8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile has a molecular weight of 429.52 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,11S)-8-cyclopenta-1,3-dien-1-yl-5-methyl-9-oxo-11-phenyl-8,10,11,12-tetrahydroquinolino[1,2-a]quinazoline-7-carbonitrile is sourced from PubChem (CID 155602053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).