2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

C36H35N5O4 — CID 10769902

IUPAC2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CN2C(=O)C(C)(Cc3[nH]nc4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIInChI=1S/C36H35N5O4/c1-24(2)40(26-18-20-27(45-4)21-19-26)33(42)23-39-31-16-10-11-17-32(31)41(25-12-6-5-7-13-25)35(44)36(3,34(39)43)22-30-28-14-8-9-15-29(28)37-38-30/h5-21,24H,22-23H2,1-4H3,(H,37,38)
InChIKeyHLUCCSPJVQTJTM-UHFFFAOYSA-N
MW601.71 g/mol
LogP6.27
Rot. Bonds8

About 2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (PubChem CID 10769902) has the molecular formula C36H35N5O4 and a molecular weight of 601.71 g/mol. Its IUPAC name is 2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
PubChem CID10769902
Molecular FormulaC36H35N5O4
Molecular Weight601.71 g/mol
Exact Mass601.27
IUPAC Name2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CN2C(=O)C(C)(Cc3[nH]nc4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIInChI=1S/C36H35N5O4/c1-24(2)40(26-18-20-27(45-4)21-19-26)33(42)23-39-31-16-10-11-17-32(31)41(25-12-6-5-7-13-25)35(44)36(3,34(39)43)22-30-28-14-8-9-15-29(28)37-38-30/h5-21,24H,22-23H2,1-4H3,(H,37,38)
InChIKeyHLUCCSPJVQTJTM-UHFFFAOYSA-N
XLogP6.27
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.71
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide with MolForge

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Launch Full Analysis

Related Compounds

GW-5823
CID 5311148
CCK-A Agonist 41
CID 10531430
N-Isopropyl-N-(4-methoxy-phenyl)-2-[3-(1-methyl-1H-indazol-3-ylmethyl)-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl]acetamide
CID 10555571
CCK-A Agonist 26
CID 10556460
CCK-A Agonist 24
CID 10675328
CCK-A Agonist 40
CID 10769675
N-Isopropyl-N-(4-methoxy-phenyl)-2-[3-(1-methyl-1H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl]acetamide
CID 10793883
2-[2,4-Dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-2,3,4,5-tetrahydro-benzo[b][1,4]diazepin-1-yl]-N-isopropyl-N-(4-methoxy-phenyl)-acetamide
CID 10817241
CCK-A Agonist 20
CID 10817395
CCK-A Agonist 42
CID 10817407
2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-propan-2-yl-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 11592389
2-[6-(2H-indazol-3-ylmethyl)-5,7-dioxo-4-phenyl-1,4-diazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 11613526

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (CID 10769902) is 2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is COc1ccc(N(C(=O)CN2C(=O)C(C)(Cc3[nH]nc4ccccc34)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1.
What is the InChIKey of 2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The InChIKey is HLUCCSPJVQTJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O4/c1-24(2)40(26-18-20-27(45-4)21-19-26)33(42)23-39-31-16-10-11-17-32(31)41(25-12-6-5-7-13-25)35(44)36(3,34(39)43)22-30-28-14-8-9-15-29(28)37-38-30/h5-21,24H,22-23H2,1-4H3,(H,37,38).
What are the key properties of 2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide has a molecular weight of 601.71 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2H-indazol-3-ylmethyl)-3-methyl-2,4-dioxo-5-phenyl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 10769902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).