9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

C25H28N4O5 — CID 127252859

IUPAC9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3CCN(C)CC3)C21
InChIInChI=1S/C25H28N4O5/c1-26-12-14-27(15-13-26)20(30)10-11-28-23-17-8-9-19(33-2)22(34-3)21(17)25(32)29(23)18-7-5-4-6-16(18)24(28)31/h4-9,23H,10-15H2,1-3H3
InChIKeyFVHKYRRXCJAMAJ-UHFFFAOYSA-N
MW464.52 g/mol
LogP1.98
Rot. Bonds5

About 9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione

9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (PubChem CID 127252859) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.

Molecular Properties

Compound Name9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
PubChem CID127252859
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3CCN(C)CC3)C21
InChIInChI=1S/C25H28N4O5/c1-26-12-14-27(15-13-26)20(30)10-11-28-23-17-8-9-19(33-2)22(34-3)21(17)25(32)29(23)18-7-5-4-6-16(18)24(28)31/h4-9,23H,10-15H2,1-3H3
InChIKeyFVHKYRRXCJAMAJ-UHFFFAOYSA-N
XLogP1.98
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6aS)-9,10-dimethoxy-6-(3-morpholin-4-yl-3-oxopropyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 99994941
9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 91638242
3-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-benzylpropanamide
CID 99995857
3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide
CID 91637376
(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
2-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetic acid
CID 91636968
4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide
CID 91637645
3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]propanamide
CID 124679865
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanamide
CID 125430023
6-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(3-methoxypropyl)hexanamide
CID 99991857
N-(3-acetylphenyl)-3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)propanamide
CID 127255076
6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(3-methoxypropyl)hexanamide
CID 91637699

Frequently Asked Questions

What is the IUPAC name of 9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The IUPAC name of 9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione (CID 127252859) is 9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione.
What is the SMILES notation for 9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The canonical SMILES for 9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)N3CCN(C)CC3)C21.
What is the InChIKey of 9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
The InChIKey is FVHKYRRXCJAMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-26-12-14-27(15-13-26)20(30)10-11-28-23-17-8-9-19(33-2)22(34-3)21(17)25(32)29(23)18-7-5-4-6-16(18)24(28)31/h4-9,23H,10-15H2,1-3H3.
What are the key properties of 9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione?
9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione has a molecular weight of 464.52 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione is sourced from PubChem (CID 127252859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).