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

C30H30N4O2 — CID 146502844

IUPAC(6aR,7R,10aS)-4-cyclohexyloxy-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(OC4CCCCC4)c3CC[C@H]12
InChIInChI=1S/C30H30N4O2/c1-18-24-13-12-23-27(30(24,2)16-19(17-31)26(18)35)33-28(34-29(23)36-20-8-4-3-5-9-20)22-14-15-32-25-11-7-6-10-21(22)25/h6-7,10-11,14-16,18,20,24H,3-5,8-9,12-13H2,1-2H3/t18-,24-,30-/m1/s1
InChIKeyVDILPARYMUFCPB-DDTSJLOESA-N
MW478.60 g/mol
LogP5.89
Rot. Bonds3

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

(6aR,7R,10aS)-4-cyclohexyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (PubChem CID 146502844) has the molecular formula C30H30N4O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-cyclohexyloxy-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-cyclohexyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
PubChem CID146502844
Molecular FormulaC30H30N4O2
Molecular Weight478.60 g/mol
Exact Mass478.24
IUPAC Name(6aR,7R,10aS)-4-cyclohexyloxy-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(OC4CCCCC4)c3CC[C@H]12
InChIInChI=1S/C30H30N4O2/c1-18-24-13-12-23-27(30(24,2)16-19(17-31)26(18)35)33-28(34-29(23)36-20-8-4-3-5-9-20)22-14-15-32-25-11-7-6-10-21(22)25/h6-7,10-11,14-16,18,20,24H,3-5,8-9,12-13H2,1-2H3/t18-,24-,30-/m1/s1
InChIKeyVDILPARYMUFCPB-DDTSJLOESA-N
XLogP5.89
TPSA88.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aR,7R,10aS)-4-cyclohexyloxy-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-cyclohexyloxy-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-cyclohexyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile (CID 146502844) is (6aR,7R,10aS)-4-cyclohexyloxy-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-cyclohexyloxy-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-cyclohexyloxy-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(OC4CCCCC4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,10aS)-4-cyclohexyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
The InChIKey is VDILPARYMUFCPB-DDTSJLOESA-N. The full InChI is InChI=1S/C30H30N4O2/c1-18-24-13-12-23-27(30(24,2)16-19(17-31)26(18)35)33-28(34-29(23)36-20-8-4-3-5-9-20)22-14-15-32-25-11-7-6-10-21(22)25/h6-7,10-11,14-16,18,20,24H,3-5,8-9,12-13H2,1-2H3/t18-,24-,30-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-cyclohexyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile?
(6aR,7R,10aS)-4-cyclohexyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile has a molecular weight of 478.60 g/mol, XLogP of 5.89, 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-cyclohexyloxy-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile is sourced from PubChem (CID 146502844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).