(6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

C28H25N5O — CID 118291115

IUPAC(6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1nc(-c2ccc3nccn3c2)c2c(n1)[C@@]1(c3ccccc3)CC(C#N)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C28H25N5O/c1-17-23-10-9-22-25(19-8-11-24-30-12-13-33(24)16-19)31-18(2)32-27(22)28(23,14-20(15-29)26(17)34)21-6-4-3-5-7-21/h3-8,11-13,16-17,20,23H,9-10,14H2,1-2H3/t17-,20?,23-,28+/m0/s1
InChIKeyREQLVFKXQMQGCE-FOZQZVDESA-N
MW447.54 g/mol
LogP4.70
Rot. Bonds2

About (6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

(6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 118291115) has the molecular formula C28H25N5O and a molecular weight of 447.54 g/mol. Its IUPAC name is (6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID118291115
Molecular FormulaC28H25N5O
Molecular Weight447.54 g/mol
Exact Mass447.21
IUPAC Name(6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1nc(-c2ccc3nccn3c2)c2c(n1)[C@@]1(c3ccccc3)CC(C#N)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C28H25N5O/c1-17-23-10-9-22-25(19-8-11-24-30-12-13-33(24)16-19)31-18(2)32-27(22)28(23,14-20(15-29)26(17)34)21-6-4-3-5-7-21/h3-8,11-13,16-17,20,23H,9-10,14H2,1-2H3/t17-,20?,23-,28+/m0/s1
InChIKeyREQLVFKXQMQGCE-FOZQZVDESA-N
XLogP4.70
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile (CID 118291115) is (6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is Cc1nc(-c2ccc3nccn3c2)c2c(n1)[C@@]1(c3ccccc3)CC(C#N)C(=O)[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is REQLVFKXQMQGCE-FOZQZVDESA-N. The full InChI is InChI=1S/C28H25N5O/c1-17-23-10-9-22-25(19-8-11-24-30-12-13-33(24)16-19)31-18(2)32-27(22)28(23,14-20(15-29)26(17)34)21-6-4-3-5-7-21/h3-8,11-13,16-17,20,23H,9-10,14H2,1-2H3/t17-,20?,23-,28+/m0/s1.
What are the key properties of (6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 447.54 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aS)-4-imidazo[1,2-a]pyridin-6-yl-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 118291115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).