N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide

C27H32N4O2 — CID 110207874

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide
SMILESCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cn(Cc2ccncc2)c(=O)c2ccccc12
InChIInChI=1S/C27H32N4O2/c1-29(18-21-7-6-16-30-15-5-4-10-25(21)30)26(32)24-19-31(17-20-11-13-28-14-12-20)27(33)23-9-3-2-8-22(23)24/h2-3,8-9,11-14,19,21,25H,4-7,10,15-18H2,1H3/t21-,25+/m0/s1
InChIKeyLCOGSGLMZHHKRF-SQJMNOBHSA-N
MW444.58 g/mol
LogP3.78
Rot. Bonds5

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide (PubChem CID 110207874) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide
PubChem CID110207874
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide
SMILESCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cn(Cc2ccncc2)c(=O)c2ccccc12
InChIInChI=1S/C27H32N4O2/c1-29(18-21-7-6-16-30-15-5-4-10-25(21)30)26(32)24-19-31(17-20-11-13-28-14-12-20)27(33)23-9-3-2-8-22(23)24/h2-3,8-9,11-14,19,21,25H,4-7,10,15-18H2,1H3/t21-,25+/m0/s1
InChIKeyLCOGSGLMZHHKRF-SQJMNOBHSA-N
XLogP3.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide with MolForge

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Related Compounds

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-N-methyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 162888966
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 129490734
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-4-(tetrazol-1-ylmethyl)benzamide
CID 129490785
(1S,9R)-11-[1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 100628911
(3R)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 129490756
(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 124939225
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-3-(1-methylindol-3-yl)propanamide
CID 110208151
(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 124879553
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137137330
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-[(19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-4-yl)oxy]acetamide
CID 127253931
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 129490807
(3S)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-[(2-methoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 124879287

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]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide (CID 110207874) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide is CN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)c1cn(Cc2ccncc2)c(=O)c2ccccc12.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide?
The InChIKey is LCOGSGLMZHHKRF-SQJMNOBHSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-29(18-21-7-6-16-30-15-5-4-10-25(21)30)26(32)24-19-31(17-20-11-13-28-14-12-20)27(33)23-9-3-2-8-22(23)24/h2-3,8-9,11-14,19,21,25H,4-7,10,15-18H2,1H3/t21-,25+/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]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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]-N-methyl-1-oxo-2-(pyridin-4-ylmethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 110207874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).