(1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide

C21H27NO — CID 98555724

IUPAC(1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@H](NC(=O)C1=C[C@@H]3C=C[C@H]4C=C[C@H]1[C@@H]43)C2
InChIInChI=1S/C21H27NO/c1-20(2)14-8-9-21(20,3)17(11-14)22-19(23)16-10-13-5-4-12-6-7-15(16)18(12)13/h4-7,10,12-15,17-18H,8-9,11H2,1-3H3,(H,22,23)/t12-,13-,14+,15+,17+,18-,21+/m0/s1
InChIKeyNEXIGXOTTLWWTF-KEILLJCTSA-N
MW309.45 g/mol
LogP3.86
Rot. Bonds2

About (1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide

(1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide (PubChem CID 98555724) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide.

Molecular Properties

Compound Name(1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide
PubChem CID98555724
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide
SMILESCC1(C)[C@@H]2CC[C@]1(C)[C@H](NC(=O)C1=C[C@@H]3C=C[C@H]4C=C[C@H]1[C@@H]43)C2
InChIInChI=1S/C21H27NO/c1-20(2)14-8-9-21(20,3)17(11-14)22-19(23)16-10-13-5-4-12-6-7-15(16)18(12)13/h4-7,10,12-15,17-18H,8-9,11H2,1-3H3,(H,22,23)/t12-,13-,14+,15+,17+,18-,21+/m0/s1
InChIKeyNEXIGXOTTLWWTF-KEILLJCTSA-N
XLogP3.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-iodo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 60629735
4-fluoro-N-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]benzamide
CID 892493
5-bromo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thiophene-3-carboxamide
CID 55026651
2-bromo-5-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 60667301
1-(4-methylphenyl)-3-[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 22489459
1-(4-methylphenyl)-3-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]urea
CID 100845970
6-chloro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)pyrazine-2-carboxamide
CID 103187278
2,4-dibromo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 107951697
2-bromo-N-[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 102074730
N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)prop-2-enamide
CID 3824523
4-(dimethylsulfamoyl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 55335277
3-bromo-4-fluoro-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 107951700

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide?
The IUPAC name of (1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide (CID 98555724) is (1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide.
What is the SMILES notation for (1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide?
The canonical SMILES for (1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide is CC1(C)[C@@H]2CC[C@]1(C)[C@H](NC(=O)C1=C[C@@H]3C=C[C@H]4C=C[C@H]1[C@@H]43)C2.
What is the InChIKey of (1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide?
The InChIKey is NEXIGXOTTLWWTF-KEILLJCTSA-N. The full InChI is InChI=1S/C21H27NO/c1-20(2)14-8-9-21(20,3)17(11-14)22-19(23)16-10-13-5-4-12-6-7-15(16)18(12)13/h4-7,10,12-15,17-18H,8-9,11H2,1-3H3,(H,22,23)/t12-,13-,14+,15+,17+,18-,21+/m0/s1.
What are the key properties of (1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide?
(1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide has a molecular weight of 309.45 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S,10S)-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]tricyclo[5.2.1.04,10]deca-2,5,8-triene-2-carboxamide is sourced from PubChem (CID 98555724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).