(1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide

C21H32N4O2 — CID 131951702

IUPAC(1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN3CCCC[C@H]23)cc1NC(=O)CN(C)C
InChIInChI=1S/C21H32N4O2/c1-15-9-10-16(13-18(15)23-20(26)14-24(2)3)22-21(27)17-7-6-12-25-11-5-4-8-19(17)25/h9-10,13,17,19H,4-8,11-12,14H2,1-3H3,(H,22,27)(H,23,26)/t17-,19-/m1/s1
InChIKeyGLYHLFICIXQITK-IEBWSBKVSA-N
MW372.51 g/mol
LogP2.70
Rot. Bonds5

About (1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide

(1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide (PubChem CID 131951702) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide.

Molecular Properties

Compound Name(1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
PubChem CID131951702
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name(1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide
SMILESCc1ccc(NC(=O)[C@@H]2CCCN3CCCC[C@H]23)cc1NC(=O)CN(C)C
InChIInChI=1S/C21H32N4O2/c1-15-9-10-16(13-18(15)23-20(26)14-24(2)3)22-21(27)17-7-6-12-25-11-5-4-8-19(17)25/h9-10,13,17,19H,4-8,11-12,14H2,1-3H3,(H,22,27)(H,23,26)/t17-,19-/m1/s1
InChIKeyGLYHLFICIXQITK-IEBWSBKVSA-N
XLogP2.70
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide 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-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]cycloheptanecarboxamide
CID 131911889
N-[5-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]-2-(1-methylpiperidin-2-yl)acetamide
CID 131938414
2-(dimethylamino)-N-[2-methyl-5-[(3-oxo-3-pyrrolidin-1-ylpropyl)carbamoylamino]phenyl]acetamide
CID 118764190
trans-(1R,2R)-N-phenyl-2-piperidin-1-ylcyclohexane-1-carboxamide
CID 125470128
2-acetamido-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]acetamide
CID 131890191
N-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-4-methylphenyl]propanamide
CID 82823652
N-[5-[[2-(dimethylamino)acetyl]amino]-2-methylphenyl]oxolane-3-carboxamide;formic acid
CID 154912847
N-[3-(carbamothioylamino)-4-methylphenyl]-2-(dimethylamino)acetamide
CID 169356345
N-[3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-4-methylphenyl]cyclopropanecarboxamide
CID 55711571
N-[5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-methylphenyl]acetamide
CID 82854082
N-(2,4-dimethylphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxamide
CID 13368842
(1S,6R)-N-[3-[[(1R,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]-4-methylphenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 1113205

Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide?
The IUPAC name of (1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide (CID 131951702) is (1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide.
What is the SMILES notation for (1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide?
The canonical SMILES for (1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide is Cc1ccc(NC(=O)[C@@H]2CCCN3CCCC[C@H]23)cc1NC(=O)CN(C)C.
What is the InChIKey of (1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide?
The InChIKey is GLYHLFICIXQITK-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-15-9-10-16(13-18(15)23-20(26)14-24(2)3)22-21(27)17-7-6-12-25-11-5-4-8-19(17)25/h9-10,13,17,19H,4-8,11-12,14H2,1-3H3,(H,22,27)(H,23,26)/t17-,19-/m1/s1.
What are the key properties of (1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide?
(1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide has a molecular weight of 372.51 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-N-[3-[[2-(dimethylamino)acetyl]amino]-4-methylphenyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxamide is sourced from PubChem (CID 131951702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).