2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone

C28H27N5O3 — CID 155767014

IUPAC2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
SMILESCCOc1cc(C(=O)N2CC3C(C2)[C@@H]2CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]32)cc2ccccc12
InChIInChI=1S/C28H27N5O3/c1-2-36-26-11-18(9-16-5-3-4-6-19(16)26)28(35)33-14-22-20-12-32(13-21(20)23(22)15-33)27(34)17-7-8-24-25(10-17)30-31-29-24/h3-11,20-23H,2,12-15H2,1H3,(H,29,30,31)/t20-,21+,22?,23?
InChIKeyQCKGVCQULXMWKW-OIRDZHBESA-N
MW481.56 g/mol
LogP3.60
Rot. Bonds4

About 2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone

2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone (PubChem CID 155767014) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
PubChem CID155767014
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
SMILESCCOc1cc(C(=O)N2CC3C(C2)[C@@H]2CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]32)cc2ccccc12
InChIInChI=1S/C28H27N5O3/c1-2-36-26-11-18(9-16-5-3-4-6-19(16)26)28(35)33-14-22-20-12-32(13-21(20)23(22)15-33)27(34)17-7-8-24-25(10-17)30-31-29-24/h3-11,20-23H,2,12-15H2,1H3,(H,29,30,31)/t20-,21+,22?,23?
InChIKeyQCKGVCQULXMWKW-OIRDZHBESA-N
XLogP3.60
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone 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

2H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-(1-ethoxyisoquinoline-3-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 118111544
2H-benzotriazol-5-yl-[(2S,6R)-9-(6-chloro-4-ethoxyquinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
CID 159971741
2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 155767037
2H-benzotriazol-5-yl-[(2R,6S)-9-[4-(cyclopropylmethoxy)quinoline-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
CID 158785675
[(6aR)-5-(4-methoxynaphthalene-2-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118556013
2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
CID 159576553
2H-benzotriazol-5-yl-[(1R,2R,6S,7S)-9-(1-ethyl-4-propan-2-yloxyindole-6-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 118111439
2H-benzotriazol-5-yl-[(1S,2S,6R,7R)-9-[5-bromo-2-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 118111496
1-[(3aS,6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-chloro-2-propan-2-ylphenoxy)ethanone
CID 118270794
(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 70706037
1-[4-[[4-(2H-benzotriazole-5-carbonyl)morpholin-2-yl]methoxy]-3,5-difluorophenyl]propan-1-one
CID 23964317
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone (CID 155767014) is 2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone is CCOc1cc(C(=O)N2CC3C(C2)[C@@H]2CN(C(=O)c4ccc5n[nH]nc5c4)C[C@H]32)cc2ccccc12.
What is the InChIKey of 2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The InChIKey is QCKGVCQULXMWKW-OIRDZHBESA-N. The full InChI is InChI=1S/C28H27N5O3/c1-2-36-26-11-18(9-16-5-3-4-6-19(16)26)28(35)33-14-22-20-12-32(13-21(20)23(22)15-33)27(34)17-7-8-24-25(10-17)30-31-29-24/h3-11,20-23H,2,12-15H2,1H3,(H,29,30,31)/t20-,21+,22?,23?.
What are the key properties of 2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone has a molecular weight of 481.56 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(2R,6S)-9-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone is sourced from PubChem (CID 155767014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).