2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

C35H37N5O4 — CID 10817241

IUPAC2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4c3CCCC4)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIInChI=1S/C35H37N5O4/c1-23(2)39(25-17-19-26(44-3)20-18-25)33(41)22-38-31-15-9-10-16-32(31)40(24-11-5-4-6-12-24)35(43)28(34(38)42)21-30-27-13-7-8-14-29(27)36-37-30/h4-6,9-12,15-20,23,28H,7-8,13-14,21-22H2,1-3H3,(H,36,37)
InChIKeyBVUCMLHZVCAVLT-UHFFFAOYSA-N
MW591.71 g/mol
LogP5.61
Rot. Bonds8

About 2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (PubChem CID 10817241) has the molecular formula C35H37N5O4 and a molecular weight of 591.71 g/mol. Its IUPAC name is 2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
PubChem CID10817241
Molecular FormulaC35H37N5O4
Molecular Weight591.71 g/mol
Exact Mass591.28
IUPAC Name2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
SMILESCOc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4c3CCCC4)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1
InChIInChI=1S/C35H37N5O4/c1-23(2)39(25-17-19-26(44-3)20-18-25)33(41)22-38-31-15-9-10-16-32(31)40(24-11-5-4-6-12-24)35(43)28(34(38)42)21-30-27-13-7-8-14-29(27)36-37-30/h4-6,9-12,15-20,23,28H,7-8,13-14,21-22H2,1-3H3,(H,36,37)
InChIKeyBVUCMLHZVCAVLT-UHFFFAOYSA-N
XLogP5.61
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The IUPAC name of 2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (CID 10817241) is 2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is COc1ccc(N(C(=O)CN2C(=O)C(Cc3n[nH]c4c3CCCC4)C(=O)N(c3ccccc3)c3ccccc32)C(C)C)cc1.
What is the InChIKey of 2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The InChIKey is BVUCMLHZVCAVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O4/c1-23(2)39(25-17-19-26(44-3)20-18-25)33(41)22-38-31-15-9-10-16-32(31)40(24-11-5-4-6-12-24)35(43)28(34(38)42)21-30-27-13-7-8-14-29(27)36-37-30/h4-6,9-12,15-20,23,28H,7-8,13-14,21-22H2,1-3H3,(H,36,37).
What are the key properties of 2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide has a molecular weight of 591.71 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-5-phenyl-3-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 10817241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).