methyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate

C25H36N2O4 — CID 67520106

IUPACmethyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C25H36N2O4/c1-31-25(30)22-14-9-15-26(22)23(28)20-16-19-12-7-2-3-8-13-21(19)27(24(20)29)17-18-10-5-4-6-11-18/h16,18,22H,2-15,17H2,1H3
InChIKeyPTSIKJUWZMRICY-UHFFFAOYSA-N
MW428.57 g/mol
LogP3.87
Rot. Bonds4

About methyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate

methyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 67520106) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is methyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate
PubChem CID67520106
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Namemethyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2
InChIInChI=1S/C25H36N2O4/c1-31-25(30)22-14-9-15-26(22)23(28)20-16-19-12-7-2-3-8-13-21(19)27(24(20)29)17-18-10-5-4-6-11-18/h16,18,22H,2-15,17H2,1H3
InChIKeyPTSIKJUWZMRICY-UHFFFAOYSA-N
XLogP3.87
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate (CID 67520106) is methyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2.
What is the InChIKey of methyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is PTSIKJUWZMRICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-31-25(30)22-14-9-15-26(22)23(28)20-16-19-12-7-2-3-8-13-21(19)27(24(20)29)17-18-10-5-4-6-11-18/h16,18,22H,2-15,17H2,1H3.
What are the key properties of methyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate?
methyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 428.57 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 67520106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).