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

C27H26N4O2 — CID 135131843

IUPAC(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCC(C)Oc1nc(-c2ccnc3ccccc23)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C27H26N4O2/c1-15(2)33-26-20-9-10-21-16(3)23(32)17(14-28)13-27(21,4)24(20)30-25(31-26)19-11-12-29-22-8-6-5-7-18(19)22/h5-8,11-13,15-16,21H,9-10H2,1-4H3/t16-,21-,27-/m1/s1
InChIKeyYZEOZVKFGHXTKL-YIPKYWMUSA-N
MW438.53 g/mol
LogP4.97
Rot. Bonds3

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

(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131843) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131843
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESCC(C)Oc1nc(-c2ccnc3ccccc23)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C
InChIInChI=1S/C27H26N4O2/c1-15(2)33-26-20-9-10-21-16(3)23(32)17(14-28)13-27(21,4)24(20)30-25(31-26)19-11-12-29-22-8-6-5-7-18(19)22/h5-8,11-13,15-16,21H,9-10H2,1-4H3/t16-,21-,27-/m1/s1
InChIKeyYZEOZVKFGHXTKL-YIPKYWMUSA-N
XLogP4.97
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-propan-2-yloxy-2-quinolin-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-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131843) is (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-propan-2-yloxy-2-quinolin-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-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is CC(C)Oc1nc(-c2ccnc3ccccc23)nc2c1CC[C@@H]1[C@@H](C)C(=O)C(C#N)=C[C@@]21C.
What is the InChIKey of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is YZEOZVKFGHXTKL-YIPKYWMUSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-15(2)33-26-20-9-10-21-16(3)23(32)17(14-28)13-27(21,4)24(20)30-25(31-26)19-11-12-29-22-8-6-5-7-18(19)22/h5-8,11-13,15-16,21H,9-10H2,1-4H3/t16-,21-,27-/m1/s1.
What are the key properties of (6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-7,10a-dimethyl-8-oxo-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 438.53 g/mol, XLogP of 4.97, 3 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-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).