methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate

C23H36N2O4 — CID 67519978

IUPACmethyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCCCCn1c2c(cc(C(=O)NC(C(=O)OC)C(C)(C)C)c1=O)CCCCCC2
InChIInChI=1S/C23H36N2O4/c1-6-7-14-25-18-13-11-9-8-10-12-16(18)15-17(21(25)27)20(26)24-19(22(28)29-5)23(2,3)4/h15,19H,6-14H2,1-5H3,(H,24,26)
InChIKeyMSYYKQUADSEIEB-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.62
Rot. Bonds6

About methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate

methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate (PubChem CID 67519978) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate
PubChem CID67519978
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Namemethyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate
SMILESCCCCn1c2c(cc(C(=O)NC(C(=O)OC)C(C)(C)C)c1=O)CCCCCC2
InChIInChI=1S/C23H36N2O4/c1-6-7-14-25-18-13-11-9-8-10-12-16(18)15-17(21(25)27)20(26)24-19(22(28)29-5)23(2,3)4/h15,19H,6-14H2,1-5H3,(H,24,26)
InChIKeyMSYYKQUADSEIEB-UHFFFAOYSA-N
XLogP3.62
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate?
The IUPAC name of methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate (CID 67519978) is methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate.
What is the SMILES notation for methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate?
The canonical SMILES for methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate is CCCCn1c2c(cc(C(=O)NC(C(=O)OC)C(C)(C)C)c1=O)CCCCCC2.
What is the InChIKey of methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate?
The InChIKey is MSYYKQUADSEIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-6-7-14-25-18-13-11-9-8-10-12-16(18)15-17(21(25)27)20(26)24-19(22(28)29-5)23(2,3)4/h15,19H,6-14H2,1-5H3,(H,24,26).
What are the key properties of methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate?
methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate has a molecular weight of 404.55 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 67519978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).