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

C27H31N3O4 — CID 75464729

IUPACN-[[(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
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c1
InChIInChI=1S/C27H31N3O4/c31-26(12-10-19-9-11-24-25(15-19)34-18-33-24)29-22-7-3-5-20(16-22)27(32)28-17-21-6-4-14-30-13-2-1-8-23(21)30/h3,5,7,9-12,15-16,21,23H,1-2,4,6,8,13-14,17-18H2,(H,28,32)(H,29,31)/b12-10+/t21-,23+/m0/s1
InChIKeyUQLAFBTWOXWWKY-KPVVVLSSSA-N
MW461.56 g/mol
LogP4.06
Rot. Bonds6

About 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

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 (PubChem CID 75464729) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID75464729
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC NameN-[[(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
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c1
InChIInChI=1S/C27H31N3O4/c31-26(12-10-19-9-11-24-25(15-19)34-18-33-24)29-22-7-3-5-20(16-22)27(32)28-17-21-6-4-14-30-13-2-1-8-23(21)30/h3,5,7,9-12,15-16,21,23H,1-2,4,6,8,13-14,17-18H2,(H,28,32)(H,29,31)/b12-10+/t21-,23+/m0/s1
InChIKeyUQLAFBTWOXWWKY-KPVVVLSSSA-N
XLogP4.06
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide
CID 162892158
methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 55962401
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-bromobenzamide
CID 11915088
methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
CID 126798212
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
3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 55978944
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-benzamidobenzamide
CID 163070461
N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 34979188
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,3-dimethylquinoxaline-6-carboxamide
CID 124861903
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 75464358

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-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(/C=C/c1ccc2c(c1)OCO2)Nc1cccc(C(=O)NC[C@@H]2CCCN3CCCC[C@H]23)c1.
What is the InChIKey of 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?
The InChIKey is UQLAFBTWOXWWKY-KPVVVLSSSA-N. The full InChI is InChI=1S/C27H31N3O4/c31-26(12-10-19-9-11-24-25(15-19)34-18-33-24)29-22-7-3-5-20(16-22)27(32)28-17-21-6-4-14-30-13-2-1-8-23(21)30/h3,5,7,9-12,15-16,21,23H,1-2,4,6,8,13-14,17-18H2,(H,28,32)(H,29,31)/b12-10+/t21-,23+/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-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide?
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 has a molecular weight of 461.56 g/mol, XLogP of 4.06, 6 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-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 75464729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).