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

C22H34N2O4 — CID 67519750

IUPACmethyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3-methylbutanoate
SMILESCCCCn1c2c(cc(C(=O)NC(C(=O)OC)C(C)C)c1=O)CCCCCC2
InChIInChI=1S/C22H34N2O4/c1-5-6-13-24-18-12-10-8-7-9-11-16(18)14-17(21(24)26)20(25)23-19(15(2)3)22(27)28-4/h14-15,19H,5-13H2,1-4H3,(H,23,25)
InChIKeyQDJBVJFMZMIYFF-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.23
Rot. Bonds7

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

methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3-methylbutanoate (PubChem CID 67519750) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 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-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3-methylbutanoate
PubChem CID67519750
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Namemethyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3-methylbutanoate
SMILESCCCCn1c2c(cc(C(=O)NC(C(=O)OC)C(C)C)c1=O)CCCCCC2
InChIInChI=1S/C22H34N2O4/c1-5-6-13-24-18-12-10-8-7-9-11-16(18)14-17(21(24)26)20(25)23-19(15(2)3)22(27)28-4/h14-15,19H,5-13H2,1-4H3,(H,23,25)
InChIKeyQDJBVJFMZMIYFF-UHFFFAOYSA-N
XLogP3.23
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-methylbutanoate?
The IUPAC name of methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3-methylbutanoate (CID 67519750) is methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3-methylbutanoate.
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-methylbutanoate?
The canonical SMILES for methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3-methylbutanoate is CCCCn1c2c(cc(C(=O)NC(C(=O)OC)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-methylbutanoate?
The InChIKey is QDJBVJFMZMIYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-5-6-13-24-18-12-10-8-7-9-11-16(18)14-17(21(24)26)20(25)23-19(15(2)3)22(27)28-4/h14-15,19H,5-13H2,1-4H3,(H,23,25).
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-methylbutanoate?
methyl 2-[(1-butyl-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl)amino]-3-methylbutanoate has a molecular weight of 390.52 g/mol, XLogP of 3.23, 7 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-methylbutanoate is sourced from PubChem (CID 67519750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).