N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide

C21H27N5O — CID 71754468

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C21H27N5O/c27-20(24-15-17-7-4-13-26-12-2-1-9-19(17)26)16-6-3-8-18(14-16)25-21-22-10-5-11-23-21/h3,5-6,8,10-11,14,17,19H,1-2,4,7,9,12-13,15H2,(H,24,27)(H,22,23,25)/t17-,19+/m0/s1
InChIKeyKBQSCXATVVYCNF-PKOBYXMFSA-N
MW365.48 g/mol
LogP3.21
Rot. Bonds5

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide (PubChem CID 71754468) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide
PubChem CID71754468
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cccc(Nc2ncccn2)c1
InChIInChI=1S/C21H27N5O/c27-20(24-15-17-7-4-13-26-12-2-1-9-19(17)26)16-6-3-8-18(14-16)25-21-22-10-5-11-23-21/h3,5-6,8,10-11,14,17,19H,1-2,4,7,9,12-13,15H2,(H,24,27)(H,22,23,25)/t17-,19+/m0/s1
InChIKeyKBQSCXATVVYCNF-PKOBYXMFSA-N
XLogP3.21
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide 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]-3-bromobenzamide
CID 11915088
N-[3-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide
CID 71825601
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-benzamidobenzamide
CID 163070461
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 124861903
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
CID 75464729
N-(pyridin-2-ylmethyl)-3-(pyrimidin-2-ylamino)benzamide
CID 31860864
N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide
CID 71755117
methyl 2-[[[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108745293
N-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-5-bromopyridine-3-carboxamide
CID 71755148
N-methyl-3-[[[3-(pyrimidin-2-ylamino)benzoyl]amino]methyl]benzamide
CID 32919336
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(3,5-dimethylpyrazol-1-yl)-4-methoxybenzamide
CID 100906401
N-[(3-acetamidophenyl)methyl]-3-(pyrimidin-2-ylamino)benzamide
CID 39575052

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]-3-(pyrimidin-2-ylamino)benzamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide (CID 71754468) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide is O=C(NC[C@@H]1CCCN2CCCC[C@H]12)c1cccc(Nc2ncccn2)c1.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide?
The InChIKey is KBQSCXATVVYCNF-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H27N5O/c27-20(24-15-17-7-4-13-26-12-2-1-9-19(17)26)16-6-3-8-18(14-16)25-21-22-10-5-11-23-21/h3,5-6,8,10-11,14,17,19H,1-2,4,7,9,12-13,15H2,(H,24,27)(H,22,23,25)/t17-,19+/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]-3-(pyrimidin-2-ylamino)benzamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(pyrimidin-2-ylamino)benzamide has a molecular weight of 365.48 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 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]-3-(pyrimidin-2-ylamino)benzamide is sourced from PubChem (CID 71754468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).