(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C25H21N5O — CID 135131962

IUPAC(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4cccnc4)c3CC[C@H]12
InChIInChI=1S/C25H21N5O/c1-15-20-6-5-19-21(17-4-3-9-28-14-17)29-24(16-7-10-27-11-8-16)30-23(19)25(20,2)12-18(13-26)22(15)31/h3-4,7-12,14-15,20H,5-6H2,1-2H3/t15-,20-,25-/m1/s1
InChIKeyBJNSZKFTGDPQJX-LVJZWUNYSA-N
MW407.48 g/mol
LogP4.09
Rot. Bonds2

About (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131962) has the molecular formula C25H21N5O and a molecular weight of 407.48 g/mol. Its IUPAC name is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131962
Molecular FormulaC25H21N5O
Molecular Weight407.48 g/mol
Exact Mass407.17
IUPAC Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4cccnc4)c3CC[C@H]12
InChIInChI=1S/C25H21N5O/c1-15-20-6-5-19-21(17-4-3-9-28-14-17)29-24(16-7-10-27-11-8-16)30-23(19)25(20,2)12-18(13-26)22(15)31/h3-4,7-12,14-15,20H,5-6H2,1-2H3/t15-,20-,25-/m1/s1
InChIKeyBJNSZKFTGDPQJX-LVJZWUNYSA-N
XLogP4.09
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-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)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131962) is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4cccnc4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is BJNSZKFTGDPQJX-LVJZWUNYSA-N. The full InChI is InChI=1S/C25H21N5O/c1-15-20-6-5-19-21(17-4-3-9-28-14-17)29-24(16-7-10-27-11-8-16)30-23(19)25(20,2)12-18(13-26)22(15)31/h3-4,7-12,14-15,20H,5-6H2,1-2H3/t15-,20-,25-/m1/s1.
What are the key properties of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 407.48 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-pyridin-3-yl-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).