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

C34H35N7O3 — CID 46235272

IUPAC(4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
SMILESCOCCC1CCCCN1C(=O)CN1C(=O)[C@@H](Cc2[nH]nc3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIInChI=1S/C34H35N7O3/c1-44-20-18-24-13-9-10-19-39(24)31(42)22-40-29-16-7-8-17-30(29)41-32(23-11-3-2-4-12-23)37-38-33(41)26(34(40)43)21-28-25-14-5-6-15-27(25)35-36-28/h2-8,11-12,14-17,24,26H,9-10,13,18-22H2,1H3,(H,35,36)/t24?,26-/m0/s1
InChIKeyWQSSRJFWNHCCOZ-JKGBFCRXSA-N
MW589.70 g/mol
LogP4.90
Rot. Bonds8

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

(4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one (PubChem CID 46235272) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name(4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
PubChem CID46235272
Molecular FormulaC34H35N7O3
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC Name(4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
SMILESCOCCC1CCCCN1C(=O)CN1C(=O)[C@@H](Cc2[nH]nc3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIInChI=1S/C34H35N7O3/c1-44-20-18-24-13-9-10-19-39(24)31(42)22-40-29-16-7-8-17-30(29)41-32(23-11-3-2-4-12-23)37-38-33(41)26(34(40)43)21-28-25-14-5-6-15-27(25)35-36-28/h2-8,11-12,14-17,24,26H,9-10,13,18-22H2,1H3,(H,35,36)/t24?,26-/m0/s1
InChIKeyWQSSRJFWNHCCOZ-JKGBFCRXSA-N
XLogP4.90
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.70
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
The IUPAC name of (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one (CID 46235272) is (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one.
What is the SMILES notation for (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
The canonical SMILES for (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one is COCCC1CCCCN1C(=O)CN1C(=O)[C@@H](Cc2[nH]nc3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21.
What is the InChIKey of (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
The InChIKey is WQSSRJFWNHCCOZ-JKGBFCRXSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-44-20-18-24-13-9-10-19-39(24)31(42)22-40-29-16-7-8-17-30(29)41-32(23-11-3-2-4-12-23)37-38-33(41)26(34(40)43)21-28-25-14-5-6-15-27(25)35-36-28/h2-8,11-12,14-17,24,26H,9-10,13,18-22H2,1H3,(H,35,36)/t24?,26-/m0/s1.
What are the key properties of (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
(4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one has a molecular weight of 589.70 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one is sourced from PubChem (CID 46235272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).