1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

C23H36N4O3S — CID 87851773

IUPAC1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NNS
InChIInChI=1S/C23H36N4O3S/c1-23(2,22(30)25-26-31)24-20(28)18-14-17-12-8-3-4-9-13-19(17)27(21(18)29)15-16-10-6-5-7-11-16/h14,16,26,31H,3-13,15H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyNNUHRCDCNYVRKM-UHFFFAOYSA-N
MW448.63 g/mol
LogP3.06
Rot. Bonds6

About 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 87851773) has the molecular formula C23H36N4O3S and a molecular weight of 448.63 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
PubChem CID87851773
Molecular FormulaC23H36N4O3S
Molecular Weight448.63 g/mol
Exact Mass448.25
IUPAC Name1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NNS
InChIInChI=1S/C23H36N4O3S/c1-23(2,22(30)25-26-31)24-20(28)18-14-17-12-8-3-4-9-13-19(17)27(21(18)29)15-16-10-6-5-7-11-16/h14,16,26,31H,3-13,15H2,1-2H3,(H,24,28)(H,25,30)
InChIKeyNNUHRCDCNYVRKM-UHFFFAOYSA-N
XLogP3.06
TPSA92.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (CID 87851773) is 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)NNS.
What is the InChIKey of 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is NNUHRCDCNYVRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3S/c1-23(2,22(30)25-26-31)24-20(28)18-14-17-12-8-3-4-9-13-19(17)27(21(18)29)15-16-10-6-5-7-11-16/h14,16,26,31H,3-13,15H2,1-2H3,(H,24,28)(H,25,30).
What are the key properties of 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 448.63 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-[2-methyl-1-oxo-1-(2-sulfanylhydrazinyl)propan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 87851773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).