methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate

C24H33NO3 — CID 70666331

IUPACmethyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C24H33NO3/c1-23(2)20-15-18-7-5-6-8-19(18)24(23,3)13-14-25(20)21(26)16-9-11-17(12-10-16)22(27)28-4/h5-8,16-17,20H,9-15H2,1-4H3/t16?,17?,20-,24+/m1/s1
InChIKeyMQXLZGZVVFSKIK-LZAVVRFLSA-N
MW383.53 g/mol
LogP4.11
Rot. Bonds2

About methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate

methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate (PubChem CID 70666331) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate
PubChem CID70666331
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Namemethyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C24H33NO3/c1-23(2)20-15-18-7-5-6-8-19(18)24(23,3)13-14-25(20)21(26)16-9-11-17(12-10-16)22(27)28-4/h5-8,16-17,20H,9-15H2,1-4H3/t16?,17?,20-,24+/m1/s1
InChIKeyMQXLZGZVVFSKIK-LZAVVRFLSA-N
XLogP4.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

(4-hydroxy-4-methylcyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497640
(4-hydroxycyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497650
(4-methoxycyclohexyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497652
[(3S)-3-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497684
[4-(hydroxymethyl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 58497840
4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexan-1-one
CID 58497866
2-bicyclo[2.2.2]octanyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666319
N,N-dimethyl-4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxamide
CID 70666321
2-adamantyl-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666322
[4-(2-hydroxypropan-2-yl)cyclohexyl]-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666332
(5-hydroxy-2-adamantyl)-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]methanone
CID 70666334
2-(5-hydroxy-2-adamantyl)-1-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]ethanone
CID 90249826

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate (CID 70666331) is methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)CC1.
What is the InChIKey of methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate?
The InChIKey is MQXLZGZVVFSKIK-LZAVVRFLSA-N. The full InChI is InChI=1S/C24H33NO3/c1-23(2)20-15-18-7-5-6-8-19(18)24(23,3)13-14-25(20)21(26)16-9-11-17(12-10-16)22(27)28-4/h5-8,16-17,20H,9-15H2,1-4H3/t16?,17?,20-,24+/m1/s1.
What are the key properties of methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate?
methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate has a molecular weight of 383.53 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 70666331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).