formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide

C20H32N4O7 — CID 163338147

IUPACformic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide
SMILESCOCc1cc(CNC(=O)[C@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@H](O)C2)[nH]n1.O=CO
InChIInChI=1S/C19H30N4O5.CH2O2/c1-27-11-15-9-14(22-23-15)10-20-18(25)13-2-3-16(17(24)8-13)21-19(26)12-4-6-28-7-5-12;2-1-3/h9,12-13,16-17,24H,2-8,10-11H2,1H3,(H,20,25)(H,21,26)(H,22,23);1H,(H,2,3)/t13-,16+,17+;/m0./s1
InChIKeyQVJFCXXDFVYCDD-BMDXIMQFSA-N
MW440.50 g/mol
LogP-0.05
Rot. Bonds7

About formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide

formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide (PubChem CID 163338147) has the molecular formula C20H32N4O7 and a molecular weight of 440.50 g/mol. Its IUPAC name is formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide.

Molecular Properties

Compound Nameformic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide
PubChem CID163338147
Molecular FormulaC20H32N4O7
Molecular Weight440.50 g/mol
Exact Mass440.23
IUPAC Nameformic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide
SMILESCOCc1cc(CNC(=O)[C@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@H](O)C2)[nH]n1.O=CO
InChIInChI=1S/C19H30N4O5.CH2O2/c1-27-11-15-9-14(22-23-15)10-20-18(25)13-2-3-16(17(24)8-13)21-19(26)12-4-6-28-7-5-12;2-1-3/h9,12-13,16-17,24H,2-8,10-11H2,1H3,(H,20,25)(H,21,26)(H,22,23);1H,(H,2,3)/t13-,16+,17+;/m0./s1
InChIKeyQVJFCXXDFVYCDD-BMDXIMQFSA-N
XLogP-0.05
TPSA162.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclopentyl]-1,3-thiazole-4-carboxamide
CID 155909898
(2R,5R)-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-5-phenylpyrrolidine-2-carboxamide;hydrochloride
CID 163333725
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72840531
N'-cycloheptyl-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]butanediamide
CID 46989113
3,5-bis(methoxymethyl)-1H-pyrazole
CID 68529485
formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]cyclohexyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 163338109
formic acid;(1S,3S,4S)-3-hydroxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-[[2-(2-oxo-1-pyridinyl)acetyl]amino]cyclohexane-1-carboxamide
CID 155972962
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-2-[(3S)-pyrrolidin-3-yl]benzamide
CID 95713576
6-methoxy-N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 70752855
(1S,3R,4R)-3-hydroxy-4-[[2-(3-methoxyphenyl)acetyl]amino]-N-(1H-1,2,4-triazol-5-ylmethyl)cyclohexane-1-carboxamide
CID 156585035
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-(oxolan-3-yl)pyrimidin-4-amine
CID 119068755
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]-6-[(3S)-oxolan-3-yl]pyrimidin-4-amine
CID 126442663

Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide?
The IUPAC name of formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide (CID 163338147) is formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide.
What is the SMILES notation for formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide?
The canonical SMILES for formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide is COCc1cc(CNC(=O)[C@H]2CC[C@@H](NC(=O)C3CCOCC3)[C@H](O)C2)[nH]n1.O=CO.
What is the InChIKey of formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide?
The InChIKey is QVJFCXXDFVYCDD-BMDXIMQFSA-N. The full InChI is InChI=1S/C19H30N4O5.CH2O2/c1-27-11-15-9-14(22-23-15)10-20-18(25)13-2-3-16(17(24)8-13)21-19(26)12-4-6-28-7-5-12;2-1-3/h9,12-13,16-17,24H,2-8,10-11H2,1H3,(H,20,25)(H,21,26)(H,22,23);1H,(H,2,3)/t13-,16+,17+;/m0./s1.
What are the key properties of formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide?
formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide has a molecular weight of 440.50 g/mol, XLogP of -0.05, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(1R,2R,4S)-2-hydroxy-4-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methylcarbamoyl]cyclohexyl]oxane-4-carboxamide is sourced from PubChem (CID 163338147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).