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

C32H40N4O5 — CID 124877668

IUPACN-[[(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
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)[C@H]21
InChIInChI=1S/C32H40N4O5/c1-33(20-21-10-8-18-34-17-7-6-12-24(21)34)27(37)14-9-19-35-30-23-15-16-26(40-2)29(41-3)28(23)32(39)36(30)25-13-5-4-11-22(25)31(35)38/h4-5,11,13,15-16,21,24,30H,6-10,12,14,17-20H2,1-3H3/t21-,24+,30-/m0/s1
InChIKeyIUKQBHVJNAILJM-DWJZLWSHSA-N
MW560.70 g/mol
LogP4.32
Rot. Bonds8

About 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

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 (PubChem CID 124877668) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID124877668
Molecular FormulaC32H40N4O5
Molecular Weight560.70 g/mol
Exact Mass560.30
IUPAC NameN-[[(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
SMILESCOc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)[C@H]21
InChIInChI=1S/C32H40N4O5/c1-33(20-21-10-8-18-34-17-7-6-12-24(21)34)27(37)14-9-19-35-30-23-15-16-26(40-2)29(41-3)28(23)32(39)36(30)25-13-5-4-11-22(25)31(35)38/h4-5,11,13,15-16,21,24,30H,6-10,12,14,17-20H2,1-3H3/t21-,24+,30-/m0/s1
InChIKeyIUKQBHVJNAILJM-DWJZLWSHSA-N
XLogP4.32
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.70
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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]-4-[(6aR)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(3-methoxypropyl)butanamide
CID 125122835
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]-3-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanamide
CID 125430023
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
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
(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

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-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-methylbutanamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCCC(=O)N(C)C[C@@H]3CCCN4CCCC[C@H]34)[C@H]21.
What is the InChIKey of 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?
The InChIKey is IUKQBHVJNAILJM-DWJZLWSHSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-33(20-21-10-8-18-34-17-7-6-12-24(21)34)27(37)14-9-19-35-30-23-15-16-26(40-2)29(41-3)28(23)32(39)36(30)25-13-5-4-11-22(25)31(35)38/h4-5,11,13,15-16,21,24,30H,6-10,12,14,17-20H2,1-3H3/t21-,24+,30-/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-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-methylbutanamide?
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 has a molecular weight of 560.70 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-[(6aS)-9,10-dimethoxy-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-methylbutanamide is sourced from PubChem (CID 124877668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).