N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide

C27H30N4O3 — CID 163068967

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)NCC1CCCN2CCCCC12
InChIInChI=1S/C27H30N4O3/c32-24(28-16-18-8-7-15-29-14-6-5-12-22(18)29)17-30-25-19-9-1-2-10-20(19)27(34)31(25)23-13-4-3-11-21(23)26(30)33/h1-4,9-11,13,18,22,25H,5-8,12,14-17H2,(H,28,32)
InChIKeyKTWVNLGQPOOUFR-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.18
Rot. Bonds4

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide (PubChem CID 163068967) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide
PubChem CID163068967
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide
SMILESO=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)NCC1CCCN2CCCCC12
InChIInChI=1S/C27H30N4O3/c32-24(28-16-18-8-7-15-29-14-6-5-12-22(18)29)17-30-25-19-9-1-2-10-20(19)27(34)31(25)23-13-4-3-11-21(23)26(30)33/h1-4,9-11,13,18,22,25H,5-8,12,14-17H2,(H,28,32)
InChIKeyKTWVNLGQPOOUFR-UHFFFAOYSA-N
XLogP3.18
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide with MolForge

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Related Compounds

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide
CID 163085523
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-6-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)hexanamide
CID 110207634
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
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]acetamide
CID 125432791
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-propan-2-ylacetamide
CID 91638164
2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)-N-[2-(pyrimidin-2-ylamino)ethyl]acetamide
CID 128962883
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]acetic acid
CID 99963175
3-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]propanamide
CID 125433551
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(furan-2-yl)ethyl]acetamide
CID 99996258
2-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 99992321
2-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 99994880
3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid
CID 42507417

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide (CID 163068967) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide is O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)NCC1CCCN2CCCCC12.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide?
The InChIKey is KTWVNLGQPOOUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c32-24(28-16-18-8-7-15-29-14-6-5-12-22(18)29)17-30-25-19-9-1-2-10-20(19)27(34)31(25)23-13-4-3-11-21(23)26(30)33/h1-4,9-11,13,18,22,25H,5-8,12,14-17H2,(H,28,32).
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide has a molecular weight of 458.56 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-2-(5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl)acetamide is sourced from PubChem (CID 163068967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).