(1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one

C37H31N3O — CID 138963531

IUPAC(1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one
SMILESC=C[C@@H]1[C@@]2(c3ccccc3)[C@H]3CCCN3[C@@]3(c4cc(C)ccc4-n4c3nc3ccccc3c4=O)[C@@]12c1ccccc1
InChIInChI=1S/C37H31N3O/c1-3-31-35(25-13-6-4-7-14-25)32-19-12-22-39(32)37(36(31,35)26-15-8-5-9-16-26)28-23-24(2)20-21-30(28)40-33(41)27-17-10-11-18-29(27)38-34(37)40/h3-11,13-18,20-21,23,31-32H,1,12,19,22H2,2H3/t31-,32-,35+,36+,37-/m1/s1
InChIKeyCIBZCYMBZCDLBG-ZDTJJXJUSA-N
MW533.68 g/mol
LogP6.42
Rot. Bonds3

About (1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one

(1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one (PubChem CID 138963531) has the molecular formula C37H31N3O and a molecular weight of 533.68 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one
PubChem CID138963531
Molecular FormulaC37H31N3O
Molecular Weight533.68 g/mol
Exact Mass533.25
IUPAC Name(1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one
SMILESC=C[C@@H]1[C@@]2(c3ccccc3)[C@H]3CCCN3[C@@]3(c4cc(C)ccc4-n4c3nc3ccccc3c4=O)[C@@]12c1ccccc1
InChIInChI=1S/C37H31N3O/c1-3-31-35(25-13-6-4-7-14-25)32-19-12-22-39(32)37(36(31,35)26-15-8-5-9-16-26)28-23-24(2)20-21-30(28)40-33(41)27-17-10-11-18-29(27)38-34(37)40/h3-11,13-18,20-21,23,31-32H,1,12,19,22H2,2H3/t31-,32-,35+,36+,37-/m1/s1
InChIKeyCIBZCYMBZCDLBG-ZDTJJXJUSA-N
XLogP6.42
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one with MolForge

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Related Compounds

(1R,2S,4R,5R)-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one
CID 138963493
(3aS,4R,8aR,8bR)-2-(2-bromo-4-methylphenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 98215049
(3aS,4S,8aS,8bR)-2-(2-methyl-4-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 98656067
6-cyclopentyl-6-hydroxyindolo[2,1-b]quinazolin-12-one
CID 135029602
2-(aminomethyl)-3-(2,4-dimethylphenyl)quinazolin-4-one
CID 69101971
2-phenylspiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 73399397
2-(2,4-dichlorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 73403038
(3aS,4S,8aR,8bR)-2-(2-bromophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 98217152
3-(2-methyl-4-nitrophenyl)-2-phenylquinazolin-4-one
CID 1107668
3-(2,4-dimethylphenyl)-2-[2-(4-hydroxyphenyl)ethenyl]quinazolin-4-one
CID 3756781
2-(3-chloro-4-fluorophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 73402612
(3aR,4S,8aS,8bS)-2-(4-chloro-3-nitrophenyl)spiro[3a,6,7,8,8a,8b-hexahydropyrrolo[3,4-a]pyrrolizine-4,6'-indolo[2,1-b]quinazoline]-1,3,12'-trione
CID 98894114

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one?
The IUPAC name of (1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one (CID 138963531) is (1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one.
What is the SMILES notation for (1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one?
The canonical SMILES for (1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one is C=C[C@@H]1[C@@]2(c3ccccc3)[C@H]3CCCN3[C@@]3(c4cc(C)ccc4-n4c3nc3ccccc3c4=O)[C@@]12c1ccccc1.
What is the InChIKey of (1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one?
The InChIKey is CIBZCYMBZCDLBG-ZDTJJXJUSA-N. The full InChI is InChI=1S/C37H31N3O/c1-3-31-35(25-13-6-4-7-14-25)32-19-12-22-39(32)37(36(31,35)26-15-8-5-9-16-26)28-23-24(2)20-21-30(28)40-33(41)27-17-10-11-18-29(27)38-34(37)40/h3-11,13-18,20-21,23,31-32H,1,12,19,22H2,2H3/t31-,32-,35+,36+,37-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one?
(1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one has a molecular weight of 533.68 g/mol, XLogP of 6.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R)-3-ethenyl-8'-methyl-2,4-diphenylspiro[6-azatricyclo[4.3.0.02,4]nonane-5,6'-indolo[2,1-b]quinazoline]-12'-one is sourced from PubChem (CID 138963531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).