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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

C29H32N6O3 — CID 158785675

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2H-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
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2C3CN(C(=O)c4cc(OCC5CC5)c5ccccc5n4)CC3[C@@H]2C1.[H][H].[H][H]
InChIInChI=1S/C29H28N6O3.2H2/c36-28(17-7-8-24-25(9-17)32-33-31-24)34-11-19-20(12-34)22-14-35(13-21(19)22)29(37)26-10-27(38-15-16-5-6-16)18-3-1-2-4-23(18)30-26;;/h1-4,7-10,16,19-22H,5-6,11-15H2,(H,31,32,33);2*1H/t19-,20+,21?,22?;;
InChIKeyIRQOPJAPFOBDFO-DGFOREPTSA-N
MW512.61 g/mol
LogP3.88
Rot. Bonds5

About 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

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 (PubChem CID 158785675) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2H-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
PubChem CID158785675
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name2H-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
SMILESO=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2C3CN(C(=O)c4cc(OCC5CC5)c5ccccc5n4)CC3[C@@H]2C1.[H][H].[H][H]
InChIInChI=1S/C29H28N6O3.2H2/c36-28(17-7-8-24-25(9-17)32-33-31-24)34-11-19-20(12-34)22-14-35(13-21(19)22)29(37)26-10-27(38-15-16-5-6-16)18-3-1-2-4-23(18)30-26;;/h1-4,7-10,16,19-22H,5-6,11-15H2,(H,31,32,33);2*1H/t19-,20+,21?,22?;;
InChIKeyIRQOPJAPFOBDFO-DGFOREPTSA-N
XLogP3.88
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(c1ccc2n[nH]nc2c1)N1C[C@@H]2C3CN(C(=O)c4cc(OCC5CC5)c5ccccc5n4)CC3[C@@H]2C1.[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is IRQOPJAPFOBDFO-DGFOREPTSA-N. The full InChI is InChI=1S/C29H28N6O3.2H2/c36-28(17-7-8-24-25(9-17)32-33-31-24)34-11-19-20(12-34)22-14-35(13-21(19)22)29(37)26-10-27(38-15-16-5-6-16)18-3-1-2-4-23(18)30-26;;/h1-4,7-10,16,19-22H,5-6,11-15H2,(H,31,32,33);2*1H/t19-,20+,21?,22?;;.
What are the key properties of 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?
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 has a molecular weight of 512.61 g/mol, XLogP of 3.88, 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-[4-(cyclopropylmethoxy)quinoline-2-carbonyl]-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl]methanone;molecular hydrogen is sourced from PubChem (CID 158785675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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