(1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide

C21H30N2O4 — CID 95237359

IUPAC(1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
SMILESCOc1cc(OC)c(CNC(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)c(OC)c1
InChIInChI=1S/C21H30N2O4/c1-25-17-9-19(26-2)18(20(10-17)27-3)11-22-21(24)23-12-15-5-13-4-14(6-15)8-16(23)7-13/h9-10,13-16H,4-8,11-12H2,1-3H3,(H,22,24)/t13-,14+,15?,16?
InChIKeyFHVRHMUIMBBBBT-PJPHBNEVSA-N
MW374.48 g/mol
LogP3.43
Rot. Bonds5

About (1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide

(1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide (PubChem CID 95237359) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide.

Molecular Properties

Compound Name(1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
PubChem CID95237359
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
SMILESCOc1cc(OC)c(CNC(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)c(OC)c1
InChIInChI=1S/C21H30N2O4/c1-25-17-9-19(26-2)18(20(10-17)27-3)11-22-21(24)23-12-15-5-13-4-14(6-15)8-16(23)7-13/h9-10,13-16H,4-8,11-12H2,1-3H3,(H,22,24)/t13-,14+,15?,16?
InChIKeyFHVRHMUIMBBBBT-PJPHBNEVSA-N
XLogP3.43
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-2-carboxamide
CID 87006790
(2S)-2-methyl-N-[(2,4,6-trimethoxyphenyl)methyl]morpholine-4-carboxamide
CID 95761707
N-(5-cyano-2-methoxyphenyl)-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 49286489
N-[2-methoxy-5-(methylcarbamoyl)phenyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide
CID 56800037
2-[3-(methylamino)piperidin-1-yl]-N-[(2,4,6-trimethoxyphenyl)methyl]acetamide
CID 119920099
1-propyl-3-[(2,4,6-trimethoxyphenyl)methyl]urea
CID 47330110
N-[(2,4-dimethoxy-6-methylphenyl)methyl]carbamoyl chloride
CID 115194702
1-(azetidin-3-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 115207558
3,5-dimethyl-N-[(2,4,6-trimethoxyphenyl)methyl]adamantane-1-carboxamide
CID 112837522
3-amino-N-[(2,4,6-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119295082
1-piperidin-4-yl-N-[(2,4,6-trimethoxyphenyl)methyl]triazole-4-carboxamide;hydrochloride
CID 119733849
(2-hydroxy-4,6-dimethoxyphenyl)methylcarbamic acid
CID 172824668

Frequently Asked Questions

What is the IUPAC name of (1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide?
The IUPAC name of (1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide (CID 95237359) is (1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide.
What is the SMILES notation for (1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide?
The canonical SMILES for (1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide is COc1cc(OC)c(CNC(=O)N2CC3C[C@@H]4CC2C[C@H](C3)C4)c(OC)c1.
What is the InChIKey of (1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide?
The InChIKey is FHVRHMUIMBBBBT-PJPHBNEVSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-25-17-9-19(26-2)18(20(10-17)27-3)11-22-21(24)23-12-15-5-13-4-14(6-15)8-16(23)7-13/h9-10,13-16H,4-8,11-12H2,1-3H3,(H,22,24)/t13-,14+,15?,16?.
What are the key properties of (1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide?
(1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide has a molecular weight of 374.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-N-[(2,4,6-trimethoxyphenyl)methyl]-4-azatricyclo[4.3.1.13,8]undecane-4-carboxamide is sourced from PubChem (CID 95237359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).