2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

C33H37N9O3 — CID 122692086

IUPAC2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCn1c2ccccc2n2c3nc(N4CCN(C(=O)c5cccc(NN)c5)CC4)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12
InChIInChI=1S/C33H37N9O3/c1-38-25-9-2-3-10-26(25)42-30-24(29(43)28(32(38)42)31(44)35-13-16-39-14-4-5-15-39)11-12-27(36-30)40-17-19-41(20-18-40)33(45)22-7-6-8-23(21-22)37-34/h2-3,6-12,21,37H,4-5,13-20,34H2,1H3,(H,35,44)
InChIKeyBCXJCDXZOTWHBP-UHFFFAOYSA-N
MW607.72 g/mol
LogP2.41
Rot. Bonds7

About 2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide

2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 122692086) has the molecular formula C33H37N9O3 and a molecular weight of 607.72 g/mol. Its IUPAC name is 2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID122692086
Molecular FormulaC33H37N9O3
Molecular Weight607.72 g/mol
Exact Mass607.30
IUPAC Name2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide
SMILESCn1c2ccccc2n2c3nc(N4CCN(C(=O)c5cccc(NN)c5)CC4)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12
InChIInChI=1S/C33H37N9O3/c1-38-25-9-2-3-10-26(25)42-30-24(29(43)28(32(38)42)31(44)35-13-16-39-14-4-5-15-39)11-12-27(36-30)40-17-19-41(20-18-40)33(45)22-7-6-8-23(21-22)37-34/h2-3,6-12,21,37H,4-5,13-20,34H2,1H3,(H,35,44)
InChIKeyBCXJCDXZOTWHBP-UHFFFAOYSA-N
XLogP2.41
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.72
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide (CID 122692086) is 2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is Cn1c2ccccc2n2c3nc(N4CCN(C(=O)c5cccc(NN)c5)CC4)ccc3c(=O)c(C(=O)NCCN3CCCC3)c12.
What is the InChIKey of 2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is BCXJCDXZOTWHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N9O3/c1-38-25-9-2-3-10-26(25)42-30-24(29(43)28(32(38)42)31(44)35-13-16-39-14-4-5-15-39)11-12-27(36-30)40-17-19-41(20-18-40)33(45)22-7-6-8-23(21-22)37-34/h2-3,6-12,21,37H,4-5,13-20,34H2,1H3,(H,35,44).
What are the key properties of 2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide?
2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 607.72 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydrazinylbenzoyl)piperazin-1-yl]-7-methyl-5-oxo-N-(2-pyrrolidin-1-ylethyl)benzimidazolo[1,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 122692086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).