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-(3-methoxypropyl)butanamide

C35H46N4O6 — CID 125122835

IUPACN-[[(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-(3-methoxypropyl)butanamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12
InChIInChI=1S/C35H46N4O6/c1-43-22-10-20-37(23-24-11-8-19-36-18-7-6-13-27(24)36)30(40)15-9-21-38-33-26-16-17-29(44-2)32(45-3)31(26)35(42)39(33)28-14-5-4-12-25(28)34(38)41/h4-5,12,14,16-17,24,27,33H,6-11,13,15,18-23H2,1-3H3/t24-,27+,33+/m0/s1
InChIKeyQLOCFXZCPKMSKW-IPTJVUSNSA-N
MW618.78 g/mol
LogP4.73
Rot. Bonds12

About 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-(3-methoxypropyl)butanamide

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-(3-methoxypropyl)butanamide (PubChem CID 125122835) has the molecular formula C35H46N4O6 and a molecular weight of 618.78 g/mol. Its IUPAC name is 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-(3-methoxypropyl)butanamide.

Molecular Properties

Compound NameN-[[(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-(3-methoxypropyl)butanamide
PubChem CID125122835
Molecular FormulaC35H46N4O6
Molecular Weight618.78 g/mol
Exact Mass618.34
IUPAC NameN-[[(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-(3-methoxypropyl)butanamide
SMILESCOCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12
InChIInChI=1S/C35H46N4O6/c1-43-22-10-20-37(23-24-11-8-19-36-18-7-6-13-27(24)36)30(40)15-9-21-38-33-26-16-17-29(44-2)32(45-3)31(26)35(42)39(33)28-14-5-4-12-25(28)34(38)41/h4-5,12,14,16-17,24,27,33H,6-11,13,15,18-23H2,1-3H3/t24-,27+,33+/m0/s1
InChIKeyQLOCFXZCPKMSKW-IPTJVUSNSA-N
XLogP4.73
TPSA91.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.78
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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-(3-methoxypropyl)butanamide 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

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(3-methoxypropyl)hexanamide
CID 126418400
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
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-methylhexanamide
CID 162867487
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
4-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(2-methoxyethyl)butanamide
CID 91637645
6-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(3-methoxypropyl)hexanamide
CID 99991857
6-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-(3-methoxypropyl)hexanamide
CID 91637699
9,10-dimethoxy-6-(4-morpholin-4-yl-4-oxobutyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 91638242
9,10-dimethoxy-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 127252859
3-(9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylpropanamide
CID 91637376
(6aS)-9,10-dimethoxy-6-(3-morpholin-4-yl-3-oxopropyl)-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 99994941

Frequently Asked Questions

What is the IUPAC name of 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-(3-methoxypropyl)butanamide?
The IUPAC name of 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-(3-methoxypropyl)butanamide (CID 125122835) is 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-(3-methoxypropyl)butanamide.
What is the SMILES notation for 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-(3-methoxypropyl)butanamide?
The canonical SMILES for 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-(3-methoxypropyl)butanamide is COCCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]12.
What is the InChIKey of 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-(3-methoxypropyl)butanamide?
The InChIKey is QLOCFXZCPKMSKW-IPTJVUSNSA-N. The full InChI is InChI=1S/C35H46N4O6/c1-43-22-10-20-37(23-24-11-8-19-36-18-7-6-13-27(24)36)30(40)15-9-21-38-33-26-16-17-29(44-2)32(45-3)31(26)35(42)39(33)28-14-5-4-12-25(28)34(38)41/h4-5,12,14,16-17,24,27,33H,6-11,13,15,18-23H2,1-3H3/t24-,27+,33+/m0/s1.
What are the key properties of 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-(3-methoxypropyl)butanamide?
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-(3-methoxypropyl)butanamide has a molecular weight of 618.78 g/mol, XLogP of 4.73, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(3-methoxypropyl)butanamide is sourced from PubChem (CID 125122835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).