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

C25H26N6O2 — CID 159576553

IUPAC2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2C3CN(C(=O)c4ccc5ccccc5n4)CC3[C@@H]2C1.[H][H].[H][H]
InChIInChI=1S/C25H22N6O2.2H2/c32-24(15-6-7-21-23(9-15)28-29-27-21)30-10-16-17(11-30)19-13-31(12-18(16)19)25(33)22-8-5-14-3-1-2-4-20(14)26-22;;/h1-9,16-19H,10-13H2,(H,27,28,29);2*1H/t16-,17+,18?,19?;;
InChIKeyMIMBSGJEJYXESB-UDQSUSTRSA-N
MW442.52 g/mol
LogP3.09
Rot. Bonds2

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

2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen (PubChem CID 159576553) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
PubChem CID159576553
Molecular FormulaC25H26N6O2
Molecular Weight442.52 g/mol
Exact Mass442.21
IUPAC Name2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2C3CN(C(=O)c4ccc5ccccc5n4)CC3[C@@H]2C1.[H][H].[H][H]
InChIInChI=1S/C25H22N6O2.2H2/c32-24(15-6-7-21-23(9-15)28-29-27-21)30-10-16-17(11-30)19-13-31(12-18(16)19)25(33)22-8-5-14-3-1-2-4-20(14)26-22;;/h1-9,16-19H,10-13H2,(H,27,28,29);2*1H/t16-,17+,18?,19?;;
InChIKeyMIMBSGJEJYXESB-UDQSUSTRSA-N
XLogP3.09
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen?
The IUPAC name of 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) is 2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen.
What is the SMILES notation for 2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen?
The canonical SMILES for 2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen is O=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2C3CN(C(=O)c4ccc5ccccc5n4)CC3[C@@H]2C1.[H][H].[H][H].
What is the InChIKey of 2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen?
The InChIKey is MIMBSGJEJYXESB-UDQSUSTRSA-N. The full InChI is InChI=1S/C25H22N6O2.2H2/c32-24(15-6-7-21-23(9-15)28-29-27-21)30-10-16-17(11-30)19-13-31(12-18(16)19)25(33)22-8-5-14-3-1-2-4-20(14)26-22;;/h1-9,16-19H,10-13H2,(H,27,28,29);2*1H/t16-,17+,18?,19?;;.
What are the key properties of 2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen?
2H-benzotriazol-5-yl-[(2R,6S)-9-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen has a molecular weight of 442.52 g/mol, XLogP of 3.09, 2 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-(quinoline-2-carbonyl)-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen is sourced from PubChem (CID 159576553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).