3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide

C24H24N4O2 — CID 118291398

IUPAC3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C23C=C(C#N)C(=O)[C@@H](C)[C@@H]2CCc2cncnc23)c1
InChIInChI=1S/C24H24N4O2/c1-3-9-27-23(30)16-5-4-6-19(10-16)24-11-18(12-25)21(29)15(2)20(24)8-7-17-13-26-14-28-22(17)24/h4-6,10-11,13-15,20H,3,7-9H2,1-2H3,(H,27,30)/t15-,20-,24?/m0/s1
InChIKeyCEHGFWKFOZHJQS-PFEILIBSSA-N
MW400.48 g/mol
LogP3.13
Rot. Bonds4

About 3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide

3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide (PubChem CID 118291398) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide.

Molecular Properties

Compound Name3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide
PubChem CID118291398
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(C23C=C(C#N)C(=O)[C@@H](C)[C@@H]2CCc2cncnc23)c1
InChIInChI=1S/C24H24N4O2/c1-3-9-27-23(30)16-5-4-6-19(10-16)24-11-18(12-25)21(29)15(2)20(24)8-7-17-13-26-14-28-22(17)24/h4-6,10-11,13-15,20H,3,7-9H2,1-2H3,(H,27,30)/t15-,20-,24?/m0/s1
InChIKeyCEHGFWKFOZHJQS-PFEILIBSSA-N
XLogP3.13
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide?
The IUPAC name of 3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide (CID 118291398) is 3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide.
What is the SMILES notation for 3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide?
The canonical SMILES for 3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide is CCCNC(=O)c1cccc(C23C=C(C#N)C(=O)[C@@H](C)[C@@H]2CCc2cncnc23)c1.
What is the InChIKey of 3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide?
The InChIKey is CEHGFWKFOZHJQS-PFEILIBSSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-3-9-27-23(30)16-5-4-6-19(10-16)24-11-18(12-25)21(29)15(2)20(24)8-7-17-13-26-14-28-22(17)24/h4-6,10-11,13-15,20H,3,7-9H2,1-2H3,(H,27,30)/t15-,20-,24?/m0/s1.
What are the key properties of 3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide?
3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide has a molecular weight of 400.48 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6aS,7S)-9-cyano-7-methyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazolin-10a-yl]-N-propylbenzamide is sourced from PubChem (CID 118291398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).