(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C21H21N5O2 — CID 135131072

IUPAC(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1nc(Nc2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C21H21N5O2/c1-12-16-5-4-15-18(21(16,2)10-13(11-22)17(12)27)25-20(26-19(15)28-3)24-14-6-8-23-9-7-14/h6-10,12,16H,4-5H2,1-3H3,(H,23,24,25,26)/t12-,16-,21-/m1/s1
InChIKeyJKUHDMHOLHDEPT-YDZGXFTCSA-N
MW375.43 g/mol
LogP3.11
Rot. Bonds3

About (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131072) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131072
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCOc1nc(Nc2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C21H21N5O2/c1-12-16-5-4-15-18(21(16,2)10-13(11-22)17(12)27)25-20(26-19(15)28-3)24-14-6-8-23-9-7-14/h6-10,12,16H,4-5H2,1-3H3,(H,23,24,25,26)/t12-,16-,21-/m1/s1
InChIKeyJKUHDMHOLHDEPT-YDZGXFTCSA-N
XLogP3.11
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131072) is (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is COc1nc(Nc2ccncc2)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C.
What is the InChIKey of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is JKUHDMHOLHDEPT-YDZGXFTCSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-12-16-5-4-15-18(21(16,2)10-13(11-22)17(12)27)25-20(26-19(15)28-3)24-14-6-8-23-9-7-14/h6-10,12,16H,4-5H2,1-3H3,(H,23,24,25,26)/t12-,16-,21-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 375.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).