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

C20H24N4O2 — CID 57384917

IUPAC(6aS,7S,10aR)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1nc(N2CCOCC2)c2c(n1)[C@@]1(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C20H24N4O2/c1-12-16-5-4-15-18(20(16,3)10-14(11-21)17(12)25)22-13(2)23-19(15)24-6-8-26-9-7-24/h10,12,16H,4-9H2,1-3H3/t12-,16-,20-/m0/s1
InChIKeyHCWNJVBPXUIXHM-APXLUKDGSA-N
MW352.44 g/mol
LogP2.11
Rot. Bonds1

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

(6aS,7S,10aR)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 57384917) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is (6aS,7S,10aR)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aS,7S,10aR)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID57384917
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name(6aS,7S,10aR)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCc1nc(N2CCOCC2)c2c(n1)[C@@]1(C)C=C(C#N)C(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C20H24N4O2/c1-12-16-5-4-15-18(20(16,3)10-14(11-21)17(12)25)22-13(2)23-19(15)24-6-8-26-9-7-24/h10,12,16H,4-9H2,1-3H3/t12-,16-,20-/m0/s1
InChIKeyHCWNJVBPXUIXHM-APXLUKDGSA-N
XLogP2.11
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aS,7S,10aR)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 57384917) is (6aS,7S,10aR)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aS,7S,10aR)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aS,7S,10aR)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is Cc1nc(N2CCOCC2)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)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is HCWNJVBPXUIXHM-APXLUKDGSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-12-16-5-4-15-18(20(16,3)10-14(11-21)17(12)25)22-13(2)23-19(15)24-6-8-26-9-7-24/h10,12,16H,4-9H2,1-3H3/t12-,16-,20-/m0/s1.
What are the key properties of (6aS,7S,10aR)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aS,7S,10aR)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 352.44 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aR)-2,7,10a-trimethyl-4-morpholin-4-yl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 57384917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).