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

C28H26N4O2 — CID 135131937

IUPAC(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCC4)c3CC[C@H]12
InChIInChI=1S/C28H26N4O2/c1-16-22-11-10-21-25(28(22,2)14-17(15-29)24(16)33)31-26(32-27(21)34-18-6-5-7-18)20-12-13-30-23-9-4-3-8-19(20)23/h3-4,8-9,12-14,16,18,22H,5-7,10-11H2,1-2H3/t16-,22-,28-/m1/s1
InChIKeyWQWIUPVYIPHTKX-ZCRVEVSISA-N
MW450.54 g/mol
LogP5.11
Rot. Bonds3

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

(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131937) has the molecular formula C28H26N4O2 and a molecular weight of 450.54 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131937
Molecular FormulaC28H26N4O2
Molecular Weight450.54 g/mol
Exact Mass450.21
IUPAC Name(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC4CCC4)c3CC[C@H]12
InChIInChI=1S/C28H26N4O2/c1-16-22-11-10-21-25(28(22,2)14-17(15-29)24(16)33)31-26(32-27(21)34-18-6-5-7-18)20-12-13-30-23-9-4-3-8-19(20)23/h3-4,8-9,12-14,16,18,22H,5-7,10-11H2,1-2H3/t16-,22-,28-/m1/s1
InChIKeyWQWIUPVYIPHTKX-ZCRVEVSISA-N
XLogP5.11
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-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)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The IUPAC name of (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131937) is (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile.
What is the SMILES notation for (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The canonical SMILES for (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-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(-c4ccnc5ccccc45)nc(OC4CCC4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is WQWIUPVYIPHTKX-ZCRVEVSISA-N. The full InChI is InChI=1S/C28H26N4O2/c1-16-22-11-10-21-25(28(22,2)14-17(15-29)24(16)33)31-26(32-27(21)34-18-6-5-7-18)20-12-13-30-23-9-4-3-8-19(20)23/h3-4,8-9,12-14,16,18,22H,5-7,10-11H2,1-2H3/t16-,22-,28-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 450.54 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).