(6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C18H22N4O — CID 57384661

IUPAC(6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1nc(N(C)C)c2c(n1)[C@@]1(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C18H22N4O/c1-10-14-7-6-13-16(20-11(2)21-17(13)22(4)5)18(14,3)8-12(9-19)15(10)23/h8,10,14H,6-7H2,1-5H3/t10-,14-,18-/m0/s1
InChIKeyRGYSOBNRKSEAQI-KCJDHBRGSA-N
MW310.40 g/mol
LogP2.34
Rot. Bonds1

About (6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 57384661) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID57384661
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1nc(N(C)C)c2c(n1)[C@@]1(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C18H22N4O/c1-10-14-7-6-13-16(20-11(2)21-17(13)22(4)5)18(14,3)8-12(9-19)15(10)23/h8,10,14H,6-7H2,1-5H3/t10-,14-,18-/m0/s1
InChIKeyRGYSOBNRKSEAQI-KCJDHBRGSA-N
XLogP2.34
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 57384661) is (6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is Cc1nc(N(C)C)c2c(n1)[C@@]1(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is RGYSOBNRKSEAQI-KCJDHBRGSA-N. The full InChI is InChI=1S/C18H22N4O/c1-10-14-7-6-13-16(20-11(2)21-17(13)22(4)5)18(14,3)8-12(9-19)15(10)23/h8,10,14H,6-7H2,1-5H3/t10-,14-,18-/m0/s1.
What are the key properties of (6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 310.40 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aR)-4-(dimethylamino)-2,7,10a-trimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 57384661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).