2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone

C29H28N6O3 — CID 155767037

IUPAC2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2C3CN(C(=O)c4cc5ccccc5c(OCC5CC5)n4)CC3[C@@H]2C1
InChIInChI=1S/C29H28N6O3/c36-28(18-7-8-24-25(10-18)32-33-31-24)34-11-20-21(12-34)23-14-35(13-22(20)23)29(37)26-9-17-3-1-2-4-19(17)27(30-26)38-15-16-5-6-16/h1-4,7-10,16,20-23H,5-6,11-15H2,(H,31,32,33)/t20-,21+,22?,23?
InChIKeyMRJVCAUGAWUBLV-OIRDZHBESA-N
MW508.58 g/mol
LogP3.39
Rot. Bonds5

About 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone

2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone (PubChem CID 155767037) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
PubChem CID155767037
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2C3CN(C(=O)c4cc5ccccc5c(OCC5CC5)n4)CC3[C@@H]2C1
InChIInChI=1S/C29H28N6O3/c36-28(18-7-8-24-25(10-18)32-33-31-24)34-11-20-21(12-34)23-14-35(13-22(20)23)29(37)26-9-17-3-1-2-4-19(17)27(30-26)38-15-16-5-6-16/h1-4,7-10,16,20-23H,5-6,11-15H2,(H,31,32,33)/t20-,21+,22?,23?
InChIKeyMRJVCAUGAWUBLV-OIRDZHBESA-N
XLogP3.39
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-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-[(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-[(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-(4-ethoxynaphthalene-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone
CID 155767014
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
1-(cyclopropylmethoxy)isoquinoline-3-carboxylic acid
CID 43343317
[(3aR,6aR)-5-[5-bromo-6-(cyclopropylmethoxy)pyridine-3-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118270744
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
[(2R,6S)-9-[6-(cyclopropylmethoxy)-5-(trifluoromethyl)pyridine-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]-(2,3-dihydro-1H-benzotriazol-5-yl)methanone
CID 155766972
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-[(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
[(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-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The IUPAC name of 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) is 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-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-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2C3CN(C(=O)c4cc5ccccc5c(OCC5CC5)n4)CC3[C@@H]2C1.
What is the InChIKey of 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
The InChIKey is MRJVCAUGAWUBLV-OIRDZHBESA-N. The full InChI is InChI=1S/C29H28N6O3/c36-28(18-7-8-24-25(10-18)32-33-31-24)34-11-20-21(12-34)23-14-35(13-22(20)23)29(37)26-9-17-3-1-2-4-19(17)27(30-26)38-15-16-5-6-16/h1-4,7-10,16,20-23H,5-6,11-15H2,(H,31,32,33)/t20-,21+,22?,23?.
What are the key properties of 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone?
2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone has a molecular weight of 508.58 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[(2R,6S)-9-[1-(cyclopropylmethoxy)isoquinoline-3-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone is sourced from PubChem (CID 155767037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).