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

C27H26N6O3 — CID 118111544

IUPAC2H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-(1-ethoxyisoquinoline-3-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
SMILESCCOc1nc(C(=O)N2C[C@@H]3[C@H]4CN(C(=O)c5ccc6n[nH]nc6c5)C[C@H]4[C@@H]3C2)cc2ccccc12
InChIInChI=1S/C27H26N6O3/c1-2-36-25-17-6-4-3-5-15(17)9-24(28-25)27(35)33-13-20-18-11-32(12-19(18)21(20)14-33)26(34)16-7-8-22-23(10-16)30-31-29-22/h3-10,18-21H,2,11-14H2,1H3,(H,29,30,31)/t18-,19+,20+,21-
InChIKeyNDJOMJCRJYWLRJ-UJOPUZHASA-N
MW482.54 g/mol
LogP2.99
Rot. Bonds4

About 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

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 (PubChem CID 118111544) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-(1-ethoxyisoquinoline-3-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
PubChem CID118111544
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name2H-benzotriazol-5-yl-[(1R,2S,6R,7S)-9-(1-ethoxyisoquinoline-3-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
SMILESCCOc1nc(C(=O)N2C[C@@H]3[C@H]4CN(C(=O)c5ccc6n[nH]nc6c5)C[C@H]4[C@@H]3C2)cc2ccccc12
InChIInChI=1S/C27H26N6O3/c1-2-36-25-17-6-4-3-5-15(17)9-24(28-25)27(35)33-13-20-18-11-32(12-19(18)21(20)14-33)26(34)16-7-8-22-23(10-16)30-31-29-22/h3-10,18-21H,2,11-14H2,1H3,(H,29,30,31)/t18-,19+,20+,21-
InChIKeyNDJOMJCRJYWLRJ-UJOPUZHASA-N
XLogP2.99
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 155767014
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-[4-(cyclopropylmethoxy)quinoline-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
CID 158785675
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
[(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-[(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
4-[5-[1-(2,2,2-trifluoroethoxy)isoquinoline-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
CID 123186570
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
ethyl 2-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 6411679
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1nc(C(=O)N2C[C@@H]3[C@H]4CN(C(=O)c5ccc6n[nH]nc6c5)C[C@H]4[C@@H]3C2)cc2ccccc12.
What is the InChIKey of 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?
The InChIKey is NDJOMJCRJYWLRJ-UJOPUZHASA-N. The full InChI is InChI=1S/C27H26N6O3/c1-2-36-25-17-6-4-3-5-15(17)9-24(28-25)27(35)33-13-20-18-11-32(12-19(18)21(20)14-33)26(34)16-7-8-22-23(10-16)30-31-29-22/h3-10,18-21H,2,11-14H2,1H3,(H,29,30,31)/t18-,19+,20+,21-.
What are the key properties of 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?
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 has a molecular weight of 482.54 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118111544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).