N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide

C28H30N4O2 — CID 135131896

IUPACN-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(NC(=O)C4CCCCC4)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C28H30N4O2/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)30-27(32-26(34)19-11-7-4-8-12-19)31-25(21)28(22,2)15-20(16-29)24(17)33/h3,5-6,9-10,15,17,19,22H,4,7-8,11-14H2,1-2H3,(H,30,31,32,34)/t17-,22-,28-/m1/s1
InChIKeyKATQJFIBXVHWNL-DHBJDBKLSA-N
MW454.57 g/mol
LogP5.15
Rot. Bonds3

About N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide

N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide (PubChem CID 135131896) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide
PubChem CID135131896
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC NameN-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(NC(=O)C4CCCCC4)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C28H30N4O2/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)30-27(32-26(34)19-11-7-4-8-12-19)31-25(21)28(22,2)15-20(16-29)24(17)33/h3,5-6,9-10,15,17,19,22H,4,7-8,11-14H2,1-2H3,(H,30,31,32,34)/t17-,22-,28-/m1/s1
InChIKeyKATQJFIBXVHWNL-DHBJDBKLSA-N
XLogP5.15
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide (CID 135131896) is N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(NC(=O)C4CCCCC4)nc(-c4ccccc4)c3CC[C@H]12.
What is the InChIKey of N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide?
The InChIKey is KATQJFIBXVHWNL-DHBJDBKLSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)30-27(32-26(34)19-11-7-4-8-12-19)31-25(21)28(22,2)15-20(16-29)24(17)33/h3,5-6,9-10,15,17,19,22H,4,7-8,11-14H2,1-2H3,(H,30,31,32,34)/t17-,22-,28-/m1/s1.
What are the key properties of N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide?
N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide has a molecular weight of 454.57 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,7R,10aS)-9-cyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 135131896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).