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

C29H28N4O2 — CID 153485619

IUPAC(6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OCC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C29H28N4O2/c1-17-22-12-11-21-26(29(22,2)15-24(30-3)25(17)34)32-27(33-28(21)35-16-18-7-6-8-18)20-13-14-31-23-10-5-4-9-19(20)23/h4-5,9-10,13-15,17-18,22H,6-8,11-12,16H2,1-2H3/t17-,22-,29-/m1/s1
InChIKeyXPIVFDBFPAKTPD-UEGGZXHXSA-N
MW464.57 g/mol
LogP5.71
Rot. Bonds4

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

(6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 153485619) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
PubChem CID153485619
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name(6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OCC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C29H28N4O2/c1-17-22-12-11-21-26(29(22,2)15-24(30-3)25(17)34)32-27(33-28(21)35-16-18-7-6-8-18)20-13-14-31-23-10-5-4-9-19(20)23/h4-5,9-10,13-15,17-18,22H,6-8,11-12,16H2,1-2H3/t17-,22-,29-/m1/s1
InChIKeyXPIVFDBFPAKTPD-UEGGZXHXSA-N
XLogP5.71
TPSA69.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.71
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)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one with MolForge

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Related Compounds

(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
(6aR,7R,10aS)-4-methoxy-2-(2-methoxy-4-pyridinyl)-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131823

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 153485619) is (6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc5ccccc45)nc(OCC4CCC4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The InChIKey is XPIVFDBFPAKTPD-UEGGZXHXSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-17-22-12-11-21-26(29(22,2)15-24(30-3)25(17)34)32-27(33-28(21)35-16-18-7-6-8-18)20-13-14-31-23-10-5-4-9-19(20)23/h4-5,9-10,13-15,17-18,22H,6-8,11-12,16H2,1-2H3/t17-,22-,29-/m1/s1.
What are the key properties of (6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
(6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 464.57 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,10aS)-4-(cyclobutylmethoxy)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 153485619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).