(6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

C32H36N4O6 — CID 125429662

IUPAC(6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3C[C@H]4C[C@@H](C3)[C@H]3CCCC(=O)N3C4)[C@H]21
InChIInChI=1S/C32H36N4O6/c1-41-25-13-12-22-28(29(25)42-2)32(40)36-24-8-4-3-7-21(24)31(39)34(30(22)36)14-6-11-26(37)33-16-19-15-20(18-33)23-9-5-10-27(38)35(23)17-19/h3-4,7-8,12-13,19-20,23,30H,5-6,9-11,14-18H2,1-2H3/t19-,20+,23-,30+/m1/s1
InChIKeyINGHYZKZWLBSHT-QMYCNIPISA-N
MW572.66 g/mol
LogP3.46
Rot. Bonds6

About (6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

(6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (PubChem CID 125429662) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is (6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.

Molecular Properties

Compound Name(6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
PubChem CID125429662
Molecular FormulaC32H36N4O6
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Name(6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3C[C@H]4C[C@@H](C3)[C@H]3CCCC(=O)N3C4)[C@H]21
InChIInChI=1S/C32H36N4O6/c1-41-25-13-12-22-28(29(25)42-2)32(40)36-24-8-4-3-7-21(24)31(39)34(30(22)36)14-6-11-26(37)33-16-19-15-20(18-33)23-9-5-10-27(38)35(23)17-19/h3-4,7-8,12-13,19-20,23,30H,5-6,9-11,14-18H2,1-2H3/t19-,20+,23-,30+/m1/s1
InChIKeyINGHYZKZWLBSHT-QMYCNIPISA-N
XLogP3.46
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,10-dimethoxy-6-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl)ethyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 127253600
9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 91638242
11-[4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)butanoyl]-N-hydroxy-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-amine oxide
CID 163138664
9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 127252859
(6aS)-9,10-dimethoxy-6-(3-morpholin-4-yl-3-oxopropyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 99994941
(6aS)-6-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-9,10-dimethoxy-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 99990290
9,10-dimethoxy-6-[3-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 171152990
4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide
CID 91637645
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
CID 91636968
3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide
CID 91637376
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-methylbutanamide
CID 124877668
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-methylbutanamide
CID 124877672

Frequently Asked Questions

What is the IUPAC name of (6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The IUPAC name of (6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (CID 125429662) is (6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.
What is the SMILES notation for (6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The canonical SMILES for (6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N3C[C@H]4C[C@@H](C3)[C@H]3CCCC(=O)N3C4)[C@H]21.
What is the InChIKey of (6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The InChIKey is INGHYZKZWLBSHT-QMYCNIPISA-N. The full InChI is InChI=1S/C32H36N4O6/c1-41-25-13-12-22-28(29(25)42-2)32(40)36-24-8-4-3-7-21(24)31(39)34(30(22)36)14-6-11-26(37)33-16-19-15-20(18-33)23-9-5-10-27(38)35(23)17-19/h3-4,7-8,12-13,19-20,23,30H,5-6,9-11,14-18H2,1-2H3/t19-,20+,23-,30+/m1/s1.
What are the key properties of (6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
(6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione has a molecular weight of 572.66 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-9,10-dimethoxy-6-[4-oxo-4-[(1S,2R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]butyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is sourced from PubChem (CID 125429662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).