N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide

C25H30N2O4 — CID 58707598

IUPACN-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)c(OC)c1
InChIInChI=1S/C25H30N2O4/c1-30-22-10-6-5-9-20(22)24(28)26-19-11-12-21(23(15-19)31-2)25(29)27-14-13-17-7-3-4-8-18(17)16-27/h5-6,9-12,15,17-18H,3-4,7-8,13-14,16H2,1-2H3,(H,26,28)/t17-,18+/m1/s1
InChIKeyWERZEHAVJIPHGL-MSOLQXFVSA-N
MW422.53 g/mol
LogP4.61
Rot. Bonds5

About N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide

N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide (PubChem CID 58707598) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide
PubChem CID58707598
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC NameN-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)c(OC)c1
InChIInChI=1S/C25H30N2O4/c1-30-22-10-6-5-9-20(22)24(28)26-19-11-12-21(23(15-19)31-2)25(29)27-14-13-17-7-3-4-8-18(17)16-27/h5-6,9-12,15,17-18H,3-4,7-8,13-14,16H2,1-2H3,(H,26,28)/t17-,18+/m1/s1
InChIKeyWERZEHAVJIPHGL-MSOLQXFVSA-N
XLogP4.61
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide with MolForge

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Related Compounds

cyclopentyl N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]carbamate
CID 58707781
1-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-(3-methoxyphenyl)urea
CID 142925279
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-propoxyphenyl]-2-fluorobenzamide
CID 58707648
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 58707801
2-methoxy-N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066472
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-chlorophenyl]-3-(3-methoxyphenyl)urea
CID 58707774
2-methoxy-N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42751223
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934
2-(2-methoxybenzoyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134787329
ethane;(4-methylphenyl) 2-[4-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]acetate
CID 142925051
methyl 1-(2-methoxybenzoyl)pyrrolidine-3-carboxylate
CID 84581536
N-[3-(cyclopentanecarbonylamino)phenyl]-2-methoxybenzamide
CID 46880084

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide?
The IUPAC name of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide (CID 58707598) is N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide.
What is the SMILES notation for N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide?
The canonical SMILES for N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide is COc1ccccc1C(=O)Nc1ccc(C(=O)N2CC[C@H]3CCCC[C@H]3C2)c(OC)c1.
What is the InChIKey of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide?
The InChIKey is WERZEHAVJIPHGL-MSOLQXFVSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-30-22-10-6-5-9-20(22)24(28)26-19-11-12-21(23(15-19)31-2)25(29)27-14-13-17-7-3-4-8-18(17)16-27/h5-6,9-12,15,17-18H,3-4,7-8,13-14,16H2,1-2H3,(H,26,28)/t17-,18+/m1/s1.
What are the key properties of N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide?
N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide has a molecular weight of 422.53 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-3-methoxyphenyl]-2-methoxybenzamide is sourced from PubChem (CID 58707598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).