1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide

C20H30N4O5S — CID 69003326

IUPAC1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)C2(C(N)=O)CCCCC2)[C@H](O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C20H30N4O5S/c1-14-8-9-15(23-19(27)20(18(21)26)10-4-2-5-11-20)16(25)13-24(14)30(28,29)17-7-3-6-12-22-17/h3,6-7,12,14-16,25H,2,4-5,8-11,13H2,1H3,(H2,21,26)(H,23,27)/t14-,15+,16-/m1/s1
InChIKeyTZOFIGJEJFUWEL-OWCLPIDISA-N
MW438.55 g/mol
LogP0.54
Rot. Bonds5

About 1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide

1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide (PubChem CID 69003326) has the molecular formula C20H30N4O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide
PubChem CID69003326
Molecular FormulaC20H30N4O5S
Molecular Weight438.55 g/mol
Exact Mass438.19
IUPAC Name1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide
SMILESC[C@@H]1CC[C@H](NC(=O)C2(C(N)=O)CCCCC2)[C@H](O)CN1S(=O)(=O)c1ccccn1
InChIInChI=1S/C20H30N4O5S/c1-14-8-9-15(23-19(27)20(18(21)26)10-4-2-5-11-20)16(25)13-24(14)30(28,29)17-7-3-6-12-22-17/h3,6-7,12,14-16,25H,2,4-5,8-11,13H2,1H3,(H2,21,26)(H,23,27)/t14-,15+,16-/m1/s1
InChIKeyTZOFIGJEJFUWEL-OWCLPIDISA-N
XLogP0.54
TPSA142.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide (CID 69003326) is 1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide is C[C@@H]1CC[C@H](NC(=O)C2(C(N)=O)CCCCC2)[C@H](O)CN1S(=O)(=O)c1ccccn1.
What is the InChIKey of 1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide?
The InChIKey is TZOFIGJEJFUWEL-OWCLPIDISA-N. The full InChI is InChI=1S/C20H30N4O5S/c1-14-8-9-15(23-19(27)20(18(21)26)10-4-2-5-11-20)16(25)13-24(14)30(28,29)17-7-3-6-12-22-17/h3,6-7,12,14-16,25H,2,4-5,8-11,13H2,1H3,(H2,21,26)(H,23,27)/t14-,15+,16-/m1/s1.
What are the key properties of 1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide?
1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide has a molecular weight of 438.55 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(3R,4S,7R)-3-hydroxy-7-methyl-1-pyridin-2-ylsulfonylazepan-4-yl]cyclohexane-1,1-dicarboxamide is sourced from PubChem (CID 69003326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).