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

C27H25N5O2 — CID 135131638

IUPAC(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ncnc5ccccc45)nc(OC4CCC4)c3CC[C@H]12
InChIInChI=1S/C27H25N5O2/c1-15-20-11-10-19-24(27(20,2)12-16(13-28)23(15)33)31-25(32-26(19)34-17-6-5-7-17)22-18-8-3-4-9-21(18)29-14-30-22/h3-4,8-9,12,14-15,17,20H,5-7,10-11H2,1-2H3/t15-,20-,27-/m1/s1
InChIKeyYOGHTKTXJHASGL-TXKHULRWSA-N
MW451.53 g/mol
LogP4.51
Rot. Bonds3

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

(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 135131638) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinazolin-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-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID135131638
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
SMILESC[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ncnc5ccccc45)nc(OC4CCC4)c3CC[C@H]12
InChIInChI=1S/C27H25N5O2/c1-15-20-11-10-19-24(27(20,2)12-16(13-28)23(15)33)31-25(32-26(19)34-17-6-5-7-17)22-18-8-3-4-9-21(18)29-14-30-22/h3-4,8-9,12,14-15,17,20H,5-7,10-11H2,1-2H3/t15-,20-,27-/m1/s1
InChIKeyYOGHTKTXJHASGL-TXKHULRWSA-N
XLogP4.51
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinazolin-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-quinazolin-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-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 135131638) is (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinazolin-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-quinazolin-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-quinazolin-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(-c4ncnc5ccccc45)nc(OC4CCC4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is YOGHTKTXJHASGL-TXKHULRWSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-15-20-11-10-19-24(27(20,2)12-16(13-28)23(15)33)31-25(32-26(19)34-17-6-5-7-17)22-18-8-3-4-9-21(18)29-14-30-22/h3-4,8-9,12,14-15,17,20H,5-7,10-11H2,1-2H3/t15-,20-,27-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 451.53 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-cyclobutyloxy-7,10a-dimethyl-8-oxo-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 135131638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).