(6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

C27H26N4O — CID 135131589

IUPAC(6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(O)=C(C#N)C[C@@]2(C)c3nc(-c4ccncc4)nc(Cc4ccccc4)c3CC[C@H]12
InChIInChI=1S/C27H26N4O/c1-17-22-9-8-21-23(14-18-6-4-3-5-7-18)30-26(19-10-12-29-13-11-19)31-25(21)27(22,2)15-20(16-28)24(17)32/h3-7,10-13,17,22,32H,8-9,14-15H2,1-2H3/t17-,22-,27-/m1/s1
InChIKeyCNEMTMYAGINLTK-UKPISFLSSA-N
MW422.53 g/mol
LogP5.32
Rot. Bonds3

About (6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (PubChem CID 135131589) has the molecular formula C27H26N4O and a molecular weight of 422.53 g/mol. Its IUPAC name is (6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
PubChem CID135131589
Molecular FormulaC27H26N4O
Molecular Weight422.53 g/mol
Exact Mass422.21
IUPAC Name(6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(O)=C(C#N)C[C@@]2(C)c3nc(-c4ccncc4)nc(Cc4ccccc4)c3CC[C@H]12
InChIInChI=1S/C27H26N4O/c1-17-22-9-8-21-23(14-18-6-4-3-5-7-18)30-26(19-10-12-29-13-11-19)31-25(21)27(22,2)15-20(16-28)24(17)32/h3-7,10-13,17,22,32H,8-9,14-15H2,1-2H3/t17-,22-,27-/m1/s1
InChIKeyCNEMTMYAGINLTK-UKPISFLSSA-N
XLogP5.32
TPSA82.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile (CID 135131589) is (6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is C[C@H]1C(O)=C(C#N)C[C@@]2(C)c3nc(-c4ccncc4)nc(Cc4ccccc4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
The InChIKey is CNEMTMYAGINLTK-UKPISFLSSA-N. The full InChI is InChI=1S/C27H26N4O/c1-17-22-9-8-21-23(14-18-6-4-3-5-7-18)30-26(19-10-12-29-13-11-19)31-25(21)27(22,2)15-20(16-28)24(17)32/h3-7,10-13,17,22,32H,8-9,14-15H2,1-2H3/t17-,22-,27-/m1/s1.
What are the key properties of (6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile has a molecular weight of 422.53 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aR)-4-benzyl-8-hydroxy-7,10a-dimethyl-2-pyridin-4-yl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).