tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

C31H34N4O3 — CID 176781534

IUPACtert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(C4C=CN(C(=O)OC(C)(C)C)CC4)nc(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C31H34N4O3/c1-19-23-13-12-22-25(20-10-8-7-9-11-20)33-28(34-27(22)31(23,5)18-24(32-6)26(19)36)21-14-16-35(17-15-21)29(37)38-30(2,3)4/h7-11,14,16,18-19,21,23H,12-13,15,17H2,1-5H3/t19-,21?,23-,31-/m1/s1
InChIKeyAZSVAHAYEZSPQQ-KSVPQJPOSA-N
MW510.64 g/mol
LogP6.22
Rot. Bonds2

About tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176781534) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID176781534
Molecular FormulaC31H34N4O3
Molecular Weight510.64 g/mol
Exact Mass510.26
IUPAC Nametert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nc(C4C=CN(C(=O)OC(C)(C)C)CC4)nc(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C31H34N4O3/c1-19-23-13-12-22-25(20-10-8-7-9-11-20)33-28(34-27(22)31(23,5)18-24(32-6)26(19)36)21-14-16-35(17-15-21)29(37)38-30(2,3)4/h7-11,14,16,18-19,21,23H,12-13,15,17H2,1-5H3/t19-,21?,23-,31-/m1/s1
InChIKeyAZSVAHAYEZSPQQ-KSVPQJPOSA-N
XLogP6.22
TPSA76.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

bis((5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one);(5aR,6R,9aS)-8-isocyano-2,6,9a-trimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;ethane;N-methylhydroxylamine
CID 158451561
(6aR,7R,10aS)-4-(3-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 153485554
(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 153485508
CID 165110501
CID 165110501
(6aR,7R,10aS)-9-isocyano-4,7,10a-trimethyl-2-(2-methyl-4-pyridinyl)-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 157199745
(5aR,6R,9aS)-2-(1,1-dioxothiolan-3-yl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685397
(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-2-(1-phenylpiperidin-4-yl)-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685470
CID 165083657
CID 165083657
(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2,7,7,10a-tetramethyl-4-phenyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aS,7S,10aR)-9-isocyano-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-phenyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-7,7,10a-trimethyl-2-propan-2-yl-6,6a-dihydro-5H-benzo[h]quinolin-8-one;(6aR,10aR)-9-isocyano-2-methoxy-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinolin-8-one
CID 160555570
(5aR,9aR)-2-acetyl-8-isocyano-6,6,9a-trimethyl-3-phenyl-5,5a-dihydro-4H-benzo[g]indazol-7-one
CID 88858787
(5aR,6R,9aS)-1-(3,4-dichlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-1-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-(4-methylphenyl)-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-pyridin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one;(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-phenyl-1-quinolin-4-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 157222869
3-[3-[(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-3-yl]phenyl]-N,N-dimethylpropanamide
CID 140868779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 176781534) is tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is [C-]#[N+]C1=C[C@@]2(C)c3nc(C4C=CN(C(=O)OC(C)(C)C)CC4)nc(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is AZSVAHAYEZSPQQ-KSVPQJPOSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-19-23-13-12-22-25(20-10-8-7-9-11-20)33-28(34-27(22)31(23,5)18-24(32-6)26(19)36)21-14-16-35(17-15-21)29(37)38-30(2,3)4/h7-11,14,16,18-19,21,23H,12-13,15,17H2,1-5H3/t19-,21?,23-,31-/m1/s1.
What are the key properties of tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 510.64 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-8-oxo-4-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-2-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176781534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).