6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one

C39H42N6O2 — CID 46234969

IUPAC6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
SMILESO=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1CC1CCCCC1
InChIInChI=1S/C39H42N6O2/c46-36(43-22-12-11-17-30(43)23-27-13-3-1-4-14-27)26-44-34-20-9-10-21-35(34)45-37(28-15-5-2-6-16-28)41-42-38(45)32(39(44)47)24-29-25-40-33-19-8-7-18-31(29)33/h2,5-10,15-16,18-21,25,27,30,32,40H,1,3-4,11-14,17,22-24,26H2
InChIKeySLBVRDIMZMZBJE-UHFFFAOYSA-N
MW626.81 g/mol
LogP7.44
Rot. Bonds7

About 6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one

6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one (PubChem CID 46234969) has the molecular formula C39H42N6O2 and a molecular weight of 626.81 g/mol. Its IUPAC name is 6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
PubChem CID46234969
Molecular FormulaC39H42N6O2
Molecular Weight626.81 g/mol
Exact Mass626.34
IUPAC Name6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
SMILESO=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1CC1CCCCC1
InChIInChI=1S/C39H42N6O2/c46-36(43-22-12-11-17-30(43)23-27-13-3-1-4-14-27)26-44-34-20-9-10-21-35(34)45-37(28-15-5-2-6-16-28)41-42-38(45)32(39(44)47)24-29-25-40-33-19-8-7-18-31(29)33/h2,5-10,15-16,18-21,25,27,30,32,40H,1,3-4,11-14,17,22-24,26H2
InChIKeySLBVRDIMZMZBJE-UHFFFAOYSA-N
XLogP7.44
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.81
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
The IUPAC name of 6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one (CID 46234969) is 6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one.
What is the SMILES notation for 6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
The canonical SMILES for 6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one is O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1CC1CCCCC1.
What is the InChIKey of 6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
The InChIKey is SLBVRDIMZMZBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O2/c46-36(43-22-12-11-17-30(43)23-27-13-3-1-4-14-27)26-44-34-20-9-10-21-35(34)45-37(28-15-5-2-6-16-28)41-42-38(45)32(39(44)47)24-29-25-40-33-19-8-7-18-31(29)33/h2,5-10,15-16,18-21,25,27,30,32,40H,1,3-4,11-14,17,22-24,26H2.
What are the key properties of 6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one has a molecular weight of 626.81 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one is sourced from PubChem (CID 46234969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).