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

C27H26N4O2 — CID 153485432

IUPAC(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC(C)C)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C27H26N4O2/c1-15(2)33-26-19-10-11-20-16(3)23(32)22(28-5)14-27(20,4)24(19)30-25(31-26)18-12-13-29-21-9-7-6-8-17(18)21/h6-9,12-16,20H,10-11H2,1-4H3/t16-,20-,27-/m1/s1
InChIKeyOJZSOCOGCFQFKA-PJIRNLIGSA-N
MW438.53 g/mol
LogP5.32
Rot. Bonds3

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

(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 153485432) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
PubChem CID153485432
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC(C)C)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C27H26N4O2/c1-15(2)33-26-19-10-11-20-16(3)23(32)22(28-5)14-27(20,4)24(19)30-25(31-26)18-12-13-29-21-9-7-6-8-17(18)21/h6-9,12-16,20H,10-11H2,1-4H3/t16-,20-,27-/m1/s1
InChIKeyOJZSOCOGCFQFKA-PJIRNLIGSA-N
XLogP5.32
TPSA69.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one with MolForge

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Launch Full Analysis

Related Compounds

Fenazaquin metabolite NN1
CID 45691520
(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131923
4-[4-(2-Pyridin-3-ylquinazolin-4-yl)oxyphenyl]butan-2-one
CID 2526986
1-[4-(2-Pyridin-3-ylquinazolin-4-yl)oxyphenyl]ethanone
CID 2549706
(6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131750
(6aR,7R,10aS)-2-(2-fluoro-4-pyridinyl)-4-methoxy-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131955
(6aR,7R,10aS)-4-cyclopentyloxy-2-[2-(fluoromethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135132127
4-(2-methyl-4-(((1S,2S)-2-(quinolin-2-yl)cyclopropyl)methoxy) pyrimidin-5-yl)benzoic acid (enantiomer A)
CID 74538681
4-(2-methyl-4-(((1S,2S)-2-(quinolin-2-yl)cyclopropyl)methoxy) pyrimidin-5-yl)cyclohexanone
CID 90182253
(6aR,7R,10aS)-4-methoxy-7,10a-dimethyl-8-oxo-2-(pyridin-4-ylamino)-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131072
(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
(6aR,7R,10aS)-4-(4-methoxyphenyl)-7,10a-dimethyl-8-oxo-2-pyridin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131789

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 153485432) is (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OC(C)C)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The InChIKey is OJZSOCOGCFQFKA-PJIRNLIGSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-15(2)33-26-19-10-11-20-16(3)23(32)22(28-5)14-27(20,4)24(19)30-25(31-26)18-12-13-29-21-9-7-6-8-17(18)21/h6-9,12-16,20H,10-11H2,1-4H3/t16-,20-,27-/m1/s1.
What are the key properties of (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 438.53 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-propan-2-yloxy-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 153485432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).