(7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione

C31H29N5O5 — CID 70461951

IUPAC(7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
SMILESCC(C)CC1C(=O)N2c3ccccc3C(C[C@@H]3NC(=O)c4ccccc4-n4c3nc3ccccc3c4=O)C2(O)N1O
InChIInChI=1S/C31H29N5O5/c1-17(2)15-26-30(39)35-25-14-8-4-9-18(25)21(31(35,40)36(26)41)16-23-27-32-22-12-6-3-10-19(22)29(38)34(27)24-13-7-5-11-20(24)28(37)33-23/h3-14,17,21,23,26,40-41H,15-16H2,1-2H3,(H,33,37)/t21?,23-,26?,31?/m0/s1
InChIKeyVDOZYGZAWGENHS-CHMSLIFRSA-N
MW551.60 g/mol
LogP3.46
Rot. Bonds4

About (7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione

(7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione (PubChem CID 70461951) has the molecular formula C31H29N5O5 and a molecular weight of 551.60 g/mol. Its IUPAC name is (7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione.

Molecular Properties

Compound Name(7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
PubChem CID70461951
Molecular FormulaC31H29N5O5
Molecular Weight551.60 g/mol
Exact Mass551.22
IUPAC Name(7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
SMILESCC(C)CC1C(=O)N2c3ccccc3C(C[C@@H]3NC(=O)c4ccccc4-n4c3nc3ccccc3c4=O)C2(O)N1O
InChIInChI=1S/C31H29N5O5/c1-17(2)15-26-30(39)35-25-14-8-4-9-18(25)21(31(35,40)36(26)41)16-23-27-32-22-12-6-3-10-19(22)29(38)34(27)24-13-7-5-11-20(24)28(37)33-23/h3-14,17,21,23,26,40-41H,15-16H2,1-2H3,(H,33,37)/t21?,23-,26?,31?/m0/s1
InChIKeyVDOZYGZAWGENHS-CHMSLIFRSA-N
XLogP3.46
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.60
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione?
The IUPAC name of (7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione (CID 70461951) is (7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione.
What is the SMILES notation for (7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione?
The canonical SMILES for (7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione is CC(C)CC1C(=O)N2c3ccccc3C(C[C@@H]3NC(=O)c4ccccc4-n4c3nc3ccccc3c4=O)C2(O)N1O.
What is the InChIKey of (7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione?
The InChIKey is VDOZYGZAWGENHS-CHMSLIFRSA-N. The full InChI is InChI=1S/C31H29N5O5/c1-17(2)15-26-30(39)35-25-14-8-4-9-18(25)21(31(35,40)36(26)41)16-23-27-32-22-12-6-3-10-19(22)29(38)34(27)24-13-7-5-11-20(24)28(37)33-23/h3-14,17,21,23,26,40-41H,15-16H2,1-2H3,(H,33,37)/t21?,23-,26?,31?/m0/s1.
What are the key properties of (7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione?
(7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione has a molecular weight of 551.60 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[[3,3a-dihydroxy-2-(2-methylpropyl)-1-oxo-2,4-dihydroimidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione is sourced from PubChem (CID 70461951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).