(3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C25H31N3O3 — CID 51645949

IUPAC(3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(CNC(=O)[C@H]3Cc4ccccc4CN3)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-31-22-8-4-7-21(14-22)28-24(29)18-11-9-17(10-12-18)15-27-25(30)23-13-19-5-2-3-6-20(19)16-26-23/h2-8,14,17-18,23,26H,9-13,15-16H2,1H3,(H,27,30)(H,28,29)/t17?,18?,23-/m1/s1
InChIKeyWUSTVAJLTKMPTL-QPFKGPCDSA-N
MW421.54 g/mol
LogP3.27
Rot. Bonds6

About (3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 51645949) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID51645949
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name(3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESCOc1cccc(NC(=O)C2CCC(CNC(=O)[C@H]3Cc4ccccc4CN3)CC2)c1
InChIInChI=1S/C25H31N3O3/c1-31-22-8-4-7-21(14-22)28-24(29)18-11-9-17(10-12-18)15-27-25(30)23-13-19-5-2-3-6-20(19)16-26-23/h2-8,14,17-18,23,26H,9-13,15-16H2,1H3,(H,27,30)(H,28,29)/t17?,18?,23-/m1/s1
InChIKeyWUSTVAJLTKMPTL-QPFKGPCDSA-N
XLogP3.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4975415
N-[[4-(cyclohexylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667822
4-amino-N-(3-methoxyphenyl)cyclohexane-1-carboxamide
CID 60848992
N-[3-(2-fluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 126775656
N-[[4-(furan-2-ylmethylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 4904028
N-[(2,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279598
N-[3-(diethylcarbamoyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119269057
4-N-(2,6-difluorophenyl)-1-N-(3-methoxyphenyl)cyclohexane-1,4-dicarboxamide
CID 109151046
N-(3-ethoxy-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119286177
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141
N-(2-cyclopropylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119039078
N-[2-[[amino-(3-methoxyanilino)methylidene]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111030481

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 51645949) is (3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is COc1cccc(NC(=O)C2CCC(CNC(=O)[C@H]3Cc4ccccc4CN3)CC2)c1.
What is the InChIKey of (3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is WUSTVAJLTKMPTL-QPFKGPCDSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-31-22-8-4-7-21(14-22)28-24(29)18-11-9-17(10-12-18)15-27-25(30)23-13-19-5-2-3-6-20(19)16-26-23/h2-8,14,17-18,23,26H,9-13,15-16H2,1H3,(H,27,30)(H,28,29)/t17?,18?,23-/m1/s1.
What are the key properties of (3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
(3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[4-[(3-methoxyphenyl)carbamoyl]cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 51645949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).