formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide

C22H34N4O5 — CID 154923669

IUPACformic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide
SMILESCO[C@H]1C[C@@H](C(=O)N2CCCN(C)CC2)CC[C@@H]1NC(=O)Cc1cccnc1.O=CO
InChIInChI=1S/C21H32N4O3.CH2O2/c1-24-9-4-10-25(12-11-24)21(27)17-6-7-18(19(14-17)28-2)23-20(26)13-16-5-3-8-22-15-16;2-1-3/h3,5,8,15,17-19H,4,6-7,9-14H2,1-2H3,(H,23,26);1H,(H,2,3)/t17-,18-,19-;/m0./s1
InChIKeyCIOFRYHUNFQXJI-YOTVLOEGSA-N
MW434.54 g/mol
LogP0.79
Rot. Bonds5

About formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide

formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide (PubChem CID 154923669) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide.

Molecular Properties

Compound Nameformic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide
PubChem CID154923669
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Nameformic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide
SMILESCO[C@H]1C[C@@H](C(=O)N2CCCN(C)CC2)CC[C@@H]1NC(=O)Cc1cccnc1.O=CO
InChIInChI=1S/C21H32N4O3.CH2O2/c1-24-9-4-10-25(12-11-24)21(27)17-6-7-18(19(14-17)28-2)23-20(26)13-16-5-3-8-22-15-16;2-1-3/h3,5,8,15,17-19H,4,6-7,9-14H2,1-2H3,(H,23,26);1H,(H,2,3)/t17-,18-,19-;/m0./s1
InChIKeyCIOFRYHUNFQXJI-YOTVLOEGSA-N
XLogP0.79
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

formic acid;N-[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-4-phenylbutanamide
CID 163341722
(1S,3R,4R)-N-(3-imidazol-1-ylpropyl)-4-methoxy-3-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxamide
CID 155918395
N-[(1S,2R,4R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-(pyrrolidine-1-carbonyl)cyclopentyl]-2-pyridin-3-ylacetamide
CID 146069733
2-[(2-pyridin-3-ylacetyl)amino]cyclopentane-1-carboxylic acid
CID 64813919
3-[(2-pyridin-3-ylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66032903
formic acid;1-[4-[1-(2-methoxyethyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]-2-pyridin-4-ylethanone
CID 154916924
(1R,3R,4S)-4-hydroxy-3-methoxy-N-(2-pyridin-3-ylethyl)cyclohexane-1-carboxamide
CID 135095882
N-(2-aminocycloheptyl)-2-pyridin-3-ylacetamide
CID 55169173
N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(2-pyridin-3-ylacetyl)amino]oxan-2-yl]ethyl]-3-piperidin-1-ylpropanamide
CID 54639295
4-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxylic acid
CID 62689674
N-piperidin-3-yl-2-pyridin-3-ylacetamide
CID 63321155
formic acid;N-[4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 171709055

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide?
The IUPAC name of formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide (CID 154923669) is formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide.
What is the SMILES notation for formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide?
The canonical SMILES for formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide is CO[C@H]1C[C@@H](C(=O)N2CCCN(C)CC2)CC[C@@H]1NC(=O)Cc1cccnc1.O=CO.
What is the InChIKey of formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide?
The InChIKey is CIOFRYHUNFQXJI-YOTVLOEGSA-N. The full InChI is InChI=1S/C21H32N4O3.CH2O2/c1-24-9-4-10-25(12-11-24)21(27)17-6-7-18(19(14-17)28-2)23-20(26)13-16-5-3-8-22-15-16;2-1-3/h3,5,8,15,17-19H,4,6-7,9-14H2,1-2H3,(H,23,26);1H,(H,2,3)/t17-,18-,19-;/m0./s1.
What are the key properties of formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide?
formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide has a molecular weight of 434.54 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(1S,2S,4S)-2-methoxy-4-(4-methyl-1,4-diazepane-1-carbonyl)cyclohexyl]-2-pyridin-3-ylacetamide is sourced from PubChem (CID 154923669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).