1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid

C23H32N2O4 — CID 67520058

IUPAC1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C23H32N2O4/c26-20(24-23(12-13-23)22(28)29)18-14-17-10-6-1-2-7-11-19(17)25(21(18)27)15-16-8-4-3-5-9-16/h14,16H,1-13,15H2,(H,24,26)(H,28,29)
InChIKeyYHSJJHOHTPXDPI-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.43
Rot. Bonds5

About 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 67520058) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID67520058
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C23H32N2O4/c26-20(24-23(12-13-23)22(28)29)18-14-17-10-6-1-2-7-11-19(17)25(21(18)27)15-16-8-4-3-5-9-16/h14,16H,1-13,15H2,(H,24,26)(H,28,29)
InChIKeyYHSJJHOHTPXDPI-UHFFFAOYSA-N
XLogP3.43
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 67520058) is 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid is O=C(NC1(C(=O)O)CC1)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is YHSJJHOHTPXDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c26-20(24-23(12-13-23)22(28)29)18-14-17-10-6-1-2-7-11-19(17)25(21(18)27)15-16-8-4-3-5-9-16/h14,16H,1-13,15H2,(H,24,26)(H,28,29).
What are the key properties of 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 400.52 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67520058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).