(6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

C27H27N3O2 — CID 135132039

IUPAC(6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC=C/C(=C\C)c1nc(-c2ccc(CO)cc2)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2
InChIInChI=1S/C27H27N3O2/c1-5-18(6-2)26-29-23(19-9-7-17(15-31)8-10-19)21-11-12-22-16(3)24(32)20(14-28)13-27(22,4)25(21)30-26/h5-10,13,16,22,31H,1,11-12,15H2,2-4H3/b18-6+/t16-,22-,27-/m1/s1
InChIKeyLXIGIDCJWFLTIN-DTLJEJGMSA-N
MW425.53 g/mol
LogP4.71
Rot. Bonds4

About (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile

(6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135132039) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135132039
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name(6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC=C/C(=C\C)c1nc(-c2ccc(CO)cc2)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2
InChIInChI=1S/C27H27N3O2/c1-5-18(6-2)26-29-23(19-9-7-17(15-31)8-10-19)21-11-12-22-16(3)24(32)20(14-28)13-27(22,4)25(21)30-26/h5-10,13,16,22,31H,1,11-12,15H2,2-4H3/b18-6+/t16-,22-,27-/m1/s1
InChIKeyLXIGIDCJWFLTIN-DTLJEJGMSA-N
XLogP4.71
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135132039) is (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is C=C/C(=C\C)c1nc(-c2ccc(CO)cc2)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2.
What is the InChIKey of (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is LXIGIDCJWFLTIN-DTLJEJGMSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-5-18(6-2)26-29-23(19-9-7-17(15-31)8-10-19)21-11-12-22-16(3)24(32)20(14-28)13-27(22,4)25(21)30-26/h5-10,13,16,22,31H,1,11-12,15H2,2-4H3/b18-6+/t16-,22-,27-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 425.53 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-[4-(hydroxymethyl)phenyl]-7,10a-dimethyl-8-oxo-2-[(3E)-penta-1,3-dien-3-yl]-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135132039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).