N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide

C28H35N3O4 — CID 162892158

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc(C(=O)NCC3CCCN4CCCCC34)cc2)cc1OC
InChIInChI=1S/C28H35N3O4/c1-34-25-14-8-20(18-26(25)35-2)9-15-27(32)30-23-12-10-21(11-13-23)28(33)29-19-22-6-5-17-31-16-4-3-7-24(22)31/h8-15,18,22,24H,3-7,16-17,19H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyYDMXEXBMDNXHJE-UHFFFAOYSA-N
MW477.61 g/mol
LogP4.35
Rot. Bonds8

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide (PubChem CID 162892158) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide
PubChem CID162892158
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide
SMILESCOc1ccc(C=CC(=O)Nc2ccc(C(=O)NCC3CCCN4CCCCC34)cc2)cc1OC
InChIInChI=1S/C28H35N3O4/c1-34-25-14-8-20(18-26(25)35-2)9-15-27(32)30-23-12-10-21(11-13-23)28(33)29-19-22-6-5-17-31-16-4-3-7-24(22)31/h8-15,18,22,24H,3-7,16-17,19H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyYDMXEXBMDNXHJE-UHFFFAOYSA-N
XLogP4.35
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-cyclohexyl-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 52713130
N-cyclopentyl-4-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzamide
CID 55896123
N-cyclopentyl-4-[[(E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoyl]amino]benzamide
CID 98873929
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-[4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methylcarbamoyl]phenyl]-4-phenylbenzamide
CID 71755117
N-(cyclohexylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 1122315
methyl 2-[[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767558
(E)-N-(4-tert-butylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 7914176
N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121063035
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N,N-dipropylbenzamide
CID 17196156
methyl 2-[[4-[[(E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]acetate
CID 34073243
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methoxy-5-methylsulfonylbenzamide
CID 10523842

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide?
The IUPAC name of 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) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide is COc1ccc(C=CC(=O)Nc2ccc(C(=O)NCC3CCCN4CCCCC34)cc2)cc1OC.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide?
The InChIKey is YDMXEXBMDNXHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-34-25-14-8-20(18-26(25)35-2)9-15-27(32)30-23-12-10-21(11-13-23)28(33)29-19-22-6-5-17-31-16-4-3-7-24(22)31/h8-15,18,22,24H,3-7,16-17,19H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide has a molecular weight of 477.61 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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)-4-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzamide is sourced from PubChem (CID 162892158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).