cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide

C23H31N3O3 — CID 124819312

IUPACcis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide
SMILESCOc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)[C@H]1CCC[C@@H](OC)C1
InChIInChI=1S/C23H31N3O3/c1-28-18-9-5-8-16(13-18)23(27)25-20-10-6-11-21-19(20)14-24-26(21)15-17-7-3-4-12-22(17)29-2/h3-4,7,12,14,16,18,20H,5-6,8-11,13,15H2,1-2H3,(H,25,27)/t16-,18+,20-/m0/s1
InChIKeyPLPXYYGEVCSCJQ-HQRMLTQVSA-N
MW397.52 g/mol
LogP3.64
Rot. Bonds6

About cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide

cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 124819312) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide
PubChem CID124819312
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Namecis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide
SMILESCOc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)[C@H]1CCC[C@@H](OC)C1
InChIInChI=1S/C23H31N3O3/c1-28-18-9-5-8-16(13-18)23(27)25-20-10-6-11-21-19(20)14-24-26(21)15-17-7-3-4-12-22(17)29-2/h3-4,7,12,14,16,18,20H,5-6,8-11,13,15H2,1-2H3,(H,25,27)/t16-,18+,20-/m0/s1
InChIKeyPLPXYYGEVCSCJQ-HQRMLTQVSA-N
XLogP3.64
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexanecarboxamide
CID 92602078
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-methoxyacetamide
CID 31897688
(4S)-N-[(2-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 38060058
(4R)-N-[(2-methoxyphenyl)methyl]-1-methyl-4,5,6,7-tetrahydroindazol-4-amine
CID 38060056
N-[(4S)-1-benzyl-4,5,6,7-tetrahydroindazol-4-yl]-2-(2-hydroxyphenyl)acetamide
CID 52513366
3-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 166180370
4-cyclopentyloxy-1-[(2-methoxyphenyl)methyl]pyrazole-5-carboxylic acid
CID 117232657
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-4-butoxy-3-methoxybenzamide
CID 46424764
N-[1-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]-2-phenylpropanamide
CID 110237441
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-methoxy-2-(oxan-4-yl)acetamide
CID 167830345
N-ethyl-1-[(2-methylphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
CID 65356697
N-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 46402085

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide (CID 124819312) is cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide is COc1ccccc1Cn1ncc2c1CCC[C@@H]2NC(=O)[C@H]1CCC[C@@H](OC)C1.
What is the InChIKey of cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide?
The InChIKey is PLPXYYGEVCSCJQ-HQRMLTQVSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-28-18-9-5-8-16(13-18)23(27)25-20-10-6-11-21-19(20)14-24-26(21)15-17-7-3-4-12-22(17)29-2/h3-4,7,12,14,16,18,20H,5-6,8-11,13,15H2,1-2H3,(H,25,27)/t16-,18+,20-/m0/s1.
What are the key properties of cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide?
cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 397.52 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-methoxy-N-[(4S)-1-[(2-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 124819312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).