methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate

C24H30N2O6 — CID 142970105

IUPACmethyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc3ccc(OC)c4c3n(c2=O)CCCCO4)CCCCCC1
InChIInChI=1S/C24H30N2O6/c1-30-18-10-9-16-15-17(22(28)26-13-7-8-14-32-20(18)19(16)26)21(27)25-24(23(29)31-2)11-5-3-4-6-12-24/h9-10,15H,3-8,11-14H2,1-2H3,(H,25,27)
InChIKeyPVPQANUDEPOHGU-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.18
Rot. Bonds4

About methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate

methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate (PubChem CID 142970105) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate
PubChem CID142970105
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namemethyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)c2cc3ccc(OC)c4c3n(c2=O)CCCCO4)CCCCCC1
InChIInChI=1S/C24H30N2O6/c1-30-18-10-9-16-15-17(22(28)26-13-7-8-14-32-20(18)19(16)26)21(27)25-24(23(29)31-2)11-5-3-4-6-12-24/h9-10,15H,3-8,11-14H2,1-2H3,(H,25,27)
InChIKeyPVPQANUDEPOHGU-UHFFFAOYSA-N
XLogP3.18
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate with MolForge

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Related Compounds

N-[1-(2-hydroxyethylcarbamoyl)cyclopentyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide
CID 142969955
N-[1-(hydroxymethyl)cycloheptyl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide
CID 11212522
N-(1,3-dihydroxy-2-methylpropan-2-yl)-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide
CID 142970113
N-[3-(hydroxymethyl)pentan-3-yl]-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide
CID 142969965
1-[(8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carbonyl)amino]-4,4-dimethylcyclohexane-1-carboxylic acid
CID 11271090
N-(1-hydroxy-4-methylpentan-2-yl)-8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide
CID 142970074
N-tert-butyl-8-methoxy-2-oxospiro[10-oxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-13,1'-cyclopentane]-3-carboxamide
CID 11361947
N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-3,3-dimethylbutanamide
CID 142969986
N-(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraen-3-yl)-4-methylbenzenesulfonamide
CID 11441379
ethane;N-(1-hydroxy-2-methylpropan-2-yl)-8-methoxy-2-oxo-10,13-dioxa-1-azatricyclo[7.6.1.05,16]hexadeca-3,5(16),6,8-tetraene-3-carboxamide
CID 142970049
methyl 1-[(7-methoxy-2-oxo-1-propylquinoline-3-carbonyl)amino]cycloheptane-1-carboxylate
CID 142970265
methyl 1-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]cyclopentane-1-carboxylate
CID 55561416

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate?
The IUPAC name of methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate (CID 142970105) is methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate is COC(=O)C1(NC(=O)c2cc3ccc(OC)c4c3n(c2=O)CCCCO4)CCCCCC1.
What is the InChIKey of methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate?
The InChIKey is PVPQANUDEPOHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-30-18-10-9-16-15-17(22(28)26-13-7-8-14-32-20(18)19(16)26)21(27)25-24(23(29)31-2)11-5-3-4-6-12-24/h9-10,15H,3-8,11-14H2,1-2H3,(H,25,27).
What are the key properties of methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate?
methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(8-methoxy-2-oxo-10-oxa-1-azatricyclo[7.5.1.05,15]pentadeca-3,5(15),6,8-tetraene-3-carbonyl)amino]cycloheptane-1-carboxylate is sourced from PubChem (CID 142970105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).