methyl (1S)-3-[(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 70666330

IUPACmethyl (1S)-3-[(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)[C@H]1CCCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C24H33NO3/c1-23(2)20-15-16-8-5-6-11-19(16)24(23,3)12-13-25(20)21(26)17-9-7-10-18(14-17)22(27)28-4/h5-6,8,11,17-18,20H,7,9-10,12-15H2,1-4H3/t17?,18-,20+,24-/m0/s1
InChIKeyHQVDNAGGANXTMU-RIIWIEJNSA-N
MW383.53 g/mol
LogP4.11
Rot. Bonds2

About methyl (1S)-3-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate

methyl (1S)-3-[(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 70666330) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is methyl (1S)-3-[(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 (1S)-3-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate
PubChem CID70666330
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Namemethyl (1S)-3-[(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)[C@H]1CCCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)C1
InChIInChI=1S/C24H33NO3/c1-23(2)20-15-16-8-5-6-11-19(16)24(23,3)12-13-25(20)21(26)17-9-7-10-18(14-17)22(27)28-4/h5-6,8,11,17-18,20H,7,9-10,12-15H2,1-4H3/t17?,18-,20+,24-/m0/s1
InChIKeyHQVDNAGGANXTMU-RIIWIEJNSA-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 (1S)-3-[(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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Frequently Asked Questions

What is the IUPAC name of methyl (1S)-3-[(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 (1S)-3-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate (CID 70666330) is methyl (1S)-3-[(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 (1S)-3-[(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 (1S)-3-[(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)[C@H]1CCCC(C(=O)N2CC[C@@]3(C)c4ccccc4C[C@@H]2C3(C)C)C1.
What is the InChIKey of methyl (1S)-3-[(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 HQVDNAGGANXTMU-RIIWIEJNSA-N. The full InChI is InChI=1S/C24H33NO3/c1-23(2)20-15-16-8-5-6-11-19(16)24(23,3)12-13-25(20)21(26)17-9-7-10-18(14-17)22(27)28-4/h5-6,8,11,17-18,20H,7,9-10,12-15H2,1-4H3/t17?,18-,20+,24-/m0/s1.
What are the key properties of methyl (1S)-3-[(1S,9R)-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-10-carbonyl]cyclohexane-1-carboxylate?
methyl (1S)-3-[(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 (1S)-3-[(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 70666330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).