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

C22H33N3O6 — CID 59718803

IUPACmethyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)NCCCn1c2c(cc(C(=O)NC(C)(C)C(=O)OC)c1=O)CCCCCC2
InChIInChI=1S/C22H33N3O6/c1-22(2,20(28)30-3)24-18(26)16-14-15-10-7-5-6-8-11-17(15)25(19(16)27)13-9-12-23-21(29)31-4/h14H,5-13H2,1-4H3,(H,23,29)(H,24,26)
InChIKeyZDTOITVLYVBXJB-UHFFFAOYSA-N
MW435.52 g/mol
LogP1.93
Rot. Bonds7

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

methyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate (PubChem CID 59718803) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is methyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
PubChem CID59718803
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Namemethyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
SMILESCOC(=O)NCCCn1c2c(cc(C(=O)NC(C)(C)C(=O)OC)c1=O)CCCCCC2
InChIInChI=1S/C22H33N3O6/c1-22(2,20(28)30-3)24-18(26)16-14-15-10-7-5-6-8-11-17(15)25(19(16)27)13-9-12-23-21(29)31-4/h14H,5-13H2,1-4H3,(H,23,29)(H,24,26)
InChIKeyZDTOITVLYVBXJB-UHFFFAOYSA-N
XLogP1.93
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate (CID 59718803) is methyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate is COC(=O)NCCCn1c2c(cc(C(=O)NC(C)(C)C(=O)OC)c1=O)CCCCCC2.
What is the InChIKey of methyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The InChIKey is ZDTOITVLYVBXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-22(2,20(28)30-3)24-18(26)16-14-15-10-7-5-6-8-11-17(15)25(19(16)27)13-9-12-23-21(29)31-4/h14H,5-13H2,1-4H3,(H,23,29)(H,24,26).
What are the key properties of methyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
methyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate has a molecular weight of 435.52 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[3-(methoxycarbonylamino)propyl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 59718803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).