formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide

C23H29N3O6 — CID 155972571

IUPACformic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ccccn3)CC[C@H]2O)cc1C.O=CO
InChIInChI=1S/C22H27N3O4.CH2O2/c1-14-11-15(7-9-20(14)29-2)22(28)25-18-12-16(6-8-19(18)26)21(27)24-13-17-5-3-4-10-23-17;2-1-3/h3-5,7,9-11,16,18-19,26H,6,8,12-13H2,1-2H3,(H,24,27)(H,25,28);1H,(H,2,3)/t16-,18+,19+;/m0./s1
InChIKeyCOUJJHQCTFIUJE-MBHUSPCXSA-N
MW443.50 g/mol
LogP1.68
Rot. Bonds6

About formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide

formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide (PubChem CID 155972571) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide.

Molecular Properties

Compound Nameformic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide
PubChem CID155972571
Molecular FormulaC23H29N3O6
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Nameformic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ccccn3)CC[C@H]2O)cc1C.O=CO
InChIInChI=1S/C22H27N3O4.CH2O2/c1-14-11-15(7-9-20(14)29-2)22(28)25-18-12-16(6-8-19(18)26)21(27)24-13-17-5-3-4-10-23-17;2-1-3/h3-5,7,9-11,16,18-19,26H,6,8,12-13H2,1-2H3,(H,24,27)(H,25,28);1H,(H,2,3)/t16-,18+,19+;/m0./s1
InChIKeyCOUJJHQCTFIUJE-MBHUSPCXSA-N
XLogP1.68
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide?
The IUPAC name of formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide (CID 155972571) is formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide.
What is the SMILES notation for formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide?
The canonical SMILES for formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide is COc1ccc(C(=O)N[C@@H]2C[C@@H](C(=O)NCc3ccccn3)CC[C@H]2O)cc1C.O=CO.
What is the InChIKey of formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide?
The InChIKey is COUJJHQCTFIUJE-MBHUSPCXSA-N. The full InChI is InChI=1S/C22H27N3O4.CH2O2/c1-14-11-15(7-9-20(14)29-2)22(28)25-18-12-16(6-8-19(18)26)21(27)24-13-17-5-3-4-10-23-17;2-1-3/h3-5,7,9-11,16,18-19,26H,6,8,12-13H2,1-2H3,(H,24,27)(H,25,28);1H,(H,2,3)/t16-,18+,19+;/m0./s1.
What are the key properties of formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide?
formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide has a molecular weight of 443.50 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[(1R,2R,5S)-2-hydroxy-5-(pyridin-2-ylmethylcarbamoyl)cyclohexyl]-4-methoxy-3-methylbenzamide is sourced from PubChem (CID 155972571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).