(3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione

C46H40N8O4 — CID 139202032

IUPAC(3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@@]21C(=O)Nc2ccccc21.CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/2C23H20N4O2/c2*1-22(2)11-16-19(18(28)12-22)23(13-7-3-4-8-14(13)24-20(23)29)27-17-10-6-5-9-15(17)25-21(27)26-16/h2*3-10H,11-12H2,1-2H3,(H,24,29)(H,25,26)/t2*23-/m10/s1
InChIKeyUMUJSHVYRXRCQV-MLIKNUSNSA-N
MW768.88 g/mol
LogP7.60
Rot. Bonds

About (3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione

(3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione (PubChem CID 139202032) has the molecular formula C46H40N8O4 and a molecular weight of 768.88 g/mol. Its IUPAC name is (3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione.

Molecular Properties

Compound Name(3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione
PubChem CID139202032
Molecular FormulaC46H40N8O4
Molecular Weight768.88 g/mol
Exact Mass768.32
IUPAC Name(3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione
SMILESCC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@@]21C(=O)Nc2ccccc21.CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@]21C(=O)Nc2ccccc21
InChIInChI=1S/2C23H20N4O2/c2*1-22(2)11-16-19(18(28)12-22)23(13-7-3-4-8-14(13)24-20(23)29)27-17-10-6-5-9-15(17)25-21(27)26-16/h2*3-10H,11-12H2,1-2H3,(H,24,29)(H,25,26)/t2*23-/m10/s1
InChIKeyUMUJSHVYRXRCQV-MLIKNUSNSA-N
XLogP7.60
TPSA152.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.88
LogP ≤ 57.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione with MolForge

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Related Compounds

Tris(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,3,5-trimethanidylbenzene;tris(yttrium)
CID 138981680
Tetrakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,4,5-tetramethanidylbenzene;tetrakis(yttrium)
CID 138981681
Hexakis(3,3-dimethyl-12-phenyl-2,4,5,12-tetrahydrobenzimidazolo[2,1-b]quinazolin-1-one);1,2,3,4,5,6-hexamethanidylbenzene;hexakis(yttrium)
CID 138981682
5-Phenyl-11-(1-phenylbenzimidazol-2-yl)indolo[3,2-c]quinolin-6-one
CID 155152444
bis(6H-benzimidazolo[2,1-b]quinazolin-12-one);5-methylbenzimidazolo[2,1-b]quinazolin-12-one;6-methylbenzimidazolo[2,1-b]quinazolin-12-one
CID 160702300
2-[2-(3H-indol-2-yl)ethenyl]-3H-quinazolin-4-one;2-[(E)-2-(3H-indol-2-yl)ethenyl]-3H-quinazolin-4-one;2-[2-(3H-indol-2-yl)ethyl]-3H-quinazolin-4-one;2-[2-(1-methylbenzimidazol-2-yl)ethenyl]-3H-quinazolin-4-one;2-[(E)-2-(1-methylbenzimidazol-2-yl)ethenyl]-3H-quinazolin-4-one;2-[2-(1-methylbenzimidazol-2-yl)ethyl]-3H-quinazolin-4-one
CID 162177931
(5aS,6S,9aR)-2,6,9a-trimethyl-7-oxo-3-phenyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carboxamide;(5aS,6S,9aR)-3-[3-[3-(dimethylamino)but-3-enyl]phenyl]-8-isocyano-2,6,9a-trimethyl-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-[3-[3-(methylamino)but-3-enyl]phenyl]-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one;(5aS,6S,9aR)-8-isocyano-2,6,9a-trimethyl-3-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[e]benzimidazol-7-one
CID 162198550
N-[(2S)-1-[1-(1H-benzimidazol-2-yl)ethylamino]-4-[(2R)-4-[5-[[(2S)-1-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-1,4-dioxo-4-[(2R)-2-phenylpyrrolidin-1-yl]butan-2-yl]amino]-2,2-dimethyl-5-oxopentyl]-2-phenylpyrrolidin-1-yl]-1,4-dioxobutan-2-yl]-3-methylcyclobutane-1-carboxamide
CID 166980486
3-anilino-4-[1-(3-imidazol-1-ylpropyl)indol-3-yl]pyrrole-2,5-dione;3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione
CID 87056227
(3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione
CID 139202033
(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione
CID 139202034

Frequently Asked Questions

What is the IUPAC name of (3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione?
The IUPAC name of (3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione (CID 139202032) is (3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione.
What is the SMILES notation for (3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione?
The canonical SMILES for (3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione is CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@@]21C(=O)Nc2ccccc21.CC1(C)CC(=O)C2=C(C1)Nc1nc3ccccc3n1[C@]21C(=O)Nc2ccccc21.
What is the InChIKey of (3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione?
The InChIKey is UMUJSHVYRXRCQV-MLIKNUSNSA-N. The full InChI is InChI=1S/2C23H20N4O2/c2*1-22(2)11-16-19(18(28)12-22)23(13-7-3-4-8-14(13)24-20(23)29)27-17-10-6-5-9-15(17)25-21(27)26-16/h2*3-10H,11-12H2,1-2H3,(H,24,29)(H,25,26)/t2*23-/m10/s1.
What are the key properties of (3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione?
(3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione has a molecular weight of 768.88 g/mol, XLogP of 7.60, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione;(3R)-3',3'-dimethylspiro[1H-indole-3,12'-4,5-dihydro-2H-benzimidazolo[2,1-b]quinazoline]-1',2-dione is sourced from PubChem (CID 139202032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).