(1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide

C21H29N5O3 — CID 155918395

IUPAC(1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCCCn2ccnc2)C[C@H]1NC(=O)Cc1cccnc1
InChIInChI=1S/C21H29N5O3/c1-29-19-6-5-17(21(28)24-8-3-10-26-11-9-23-15-26)13-18(19)25-20(27)12-16-4-2-7-22-14-16/h2,4,7,9,11,14-15,17-19H,3,5-6,8,10,12-13H2,1H3,(H,24,28)(H,25,27)/t17-,18+,19+/m0/s1
InChIKeyZYRYCUSSJWBLGZ-IPMKNSEASA-N
MW399.50 g/mol
LogP1.33
Rot. Bonds9

About (1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide

(1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide (PubChem CID 155918395) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is (1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide
PubChem CID155918395
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Name(1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide
SMILESCO[C@@H]1CC[C@H](C(=O)NCCCn2ccnc2)C[C@H]1NC(=O)Cc1cccnc1
InChIInChI=1S/C21H29N5O3/c1-29-19-6-5-17(21(28)24-8-3-10-26-11-9-23-15-26)13-18(19)25-20(27)12-16-4-2-7-22-14-16/h2,4,7,9,11,14-15,17-19H,3,5-6,8,10,12-13H2,1H3,(H,24,28)(H,25,27)/t17-,18+,19+/m0/s1
InChIKeyZYRYCUSSJWBLGZ-IPMKNSEASA-N
XLogP1.33
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1R,3R,4S)-4-hydroxy-3-methoxy-N-(2-pyridin-3-ylethyl)cyclohexane-1-carboxamide
CID 135095882
N-(4-imidazol-1-ylbutyl)-2-methylpiperidine-4-carboxamide
CID 106739883
(2S)-N-(3-imidazol-1-ylpropyl)-5-oxo-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 95739107
(1S,3R,4R)-3-amino-4-methoxy-N-(3-pyrazol-1-ylpropyl)cyclohexane-1-carboxamide
CID 155508081
3-imidazol-1-yl-N-(pyridin-3-ylmethyl)propan-1-amine;oxalic acid
CID 17052847
formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide
CID 154923669
N-(3-imidazol-1-ylpropyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43925980
N-(3-imidazol-1-ylpropyl)-1-(1H-indol-3-ylmethyl)-5-oxopyrrolidine-2-carboxamide
CID 91955799
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
(3S)-1-cyclopropyl-N-(3-imidazol-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 94617423
1-[(3-bromophenyl)methyl]-N-(3-imidazol-1-ylpropyl)piperidine-3-carboxamide
CID 43925987
N-(3-imidazol-1-ylpropyl)-4-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexane-1-carboxamide
CID 140515752

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide (CID 155918395) is (1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide is CO[C@@H]1CC[C@H](C(=O)NCCCn2ccnc2)C[C@H]1NC(=O)Cc1cccnc1.
What is the InChIKey of (1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide?
The InChIKey is ZYRYCUSSJWBLGZ-IPMKNSEASA-N. The full InChI is InChI=1S/C21H29N5O3/c1-29-19-6-5-17(21(28)24-8-3-10-26-11-9-23-15-26)13-18(19)25-20(27)12-16-4-2-7-22-14-16/h2,4,7,9,11,14-15,17-19H,3,5-6,8,10,12-13H2,1H3,(H,24,28)(H,25,27)/t17-,18+,19+/m0/s1.
What are the key properties of (1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide?
(1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide has a molecular weight of 399.50 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 155918395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).