N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide

C24H30N2O3 — CID 126494130

IUPACN-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC=C(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C24H30N2O3/c1-15(27)25-17-10-8-16(9-11-17)22(29)26-13-12-24(4)19-6-5-7-20(28)18(19)14-21(26)23(24,2)3/h5-8,10,21,28H,9,11-14H2,1-4H3,(H,25,27)/t21-,24+/m1/s1
InChIKeyKWLITBMMUGRYIL-QPPBQGQZSA-N
MW394.52 g/mol
LogP3.57
Rot. Bonds2

About N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide

N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide (PubChem CID 126494130) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide
PubChem CID126494130
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC NameN-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide
SMILESCC(=O)NC1=CC=C(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C24H30N2O3/c1-15(27)25-17-10-8-16(9-11-17)22(29)26-13-12-24(4)19-6-5-7-20(28)18(19)14-21(26)23(24,2)3/h5-8,10,21,28H,9,11-14H2,1-4H3,(H,25,27)/t21-,24+/m1/s1
InChIKeyKWLITBMMUGRYIL-QPPBQGQZSA-N
XLogP3.57
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide with MolForge

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Related Compounds

[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(3-methylphenyl)methanone
CID 58375153
4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-N,N-dimethylbenzamide
CID 67344356
[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone
CID 143805230
2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126493982
(3-chloro-4-pyridinyl)-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 126494030
1-benzothiophen-3-yl-(6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methanone
CID 74830043
2H-benzotriazol-5-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343587
[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1H-indol-5-yl)methanone
CID 126494195
1-[2-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]piperidin-1-yl]ethanone
CID 70666291
1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343259
[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 58374976
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 70666249

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide?
The IUPAC name of N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide (CID 126494130) is N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide.
What is the SMILES notation for N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide?
The canonical SMILES for N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide is CC(=O)NC1=CC=C(C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)CC1.
What is the InChIKey of N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide?
The InChIKey is KWLITBMMUGRYIL-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-15(27)25-17-10-8-16(9-11-17)22(29)26-13-12-24(4)19-6-5-7-20(28)18(19)14-21(26)23(24,2)3/h5-8,10,21,28H,9,11-14H2,1-4H3,(H,25,27)/t21-,24+/m1/s1.
What are the key properties of N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide?
N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide has a molecular weight of 394.52 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]cyclohexa-1,3-dien-1-yl]acetamide is sourced from PubChem (CID 126494130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).