3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide

C34H41N7O3 — CID 46206311

IUPAC3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCCN2CCCC2=O)c2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C34H41N7O3/c1-44-30-14-13-26-9-5-16-36-33(26)34(30)40-21-8-20-38(23-24-40)29(28-15-22-41(37-28)27-10-3-2-4-11-27)25-31(42)35-17-7-19-39-18-6-12-32(39)43/h2-5,9-11,13-16,22,29H,6-8,12,17-21,23-25H2,1H3,(H,35,42)
InChIKeyRJZYWVCJSONYIF-UHFFFAOYSA-N
MW595.75 g/mol
LogP4.20
Rot. Bonds11

About 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide

3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide (PubChem CID 46206311) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide
PubChem CID46206311
Molecular FormulaC34H41N7O3
Molecular Weight595.75 g/mol
Exact Mass595.33
IUPAC Name3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCCN2CCCC2=O)c2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C34H41N7O3/c1-44-30-14-13-26-9-5-16-36-33(26)34(30)40-21-8-20-38(23-24-40)29(28-15-22-41(37-28)27-10-3-2-4-11-27)25-31(42)35-17-7-19-39-18-6-12-32(39)43/h2-5,9-11,13-16,22,29H,6-8,12,17-21,23-25H2,1H3,(H,35,42)
InChIKeyRJZYWVCJSONYIF-UHFFFAOYSA-N
XLogP4.20
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.75
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide?
The IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide (CID 46206311) is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide.
What is the SMILES notation for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide?
The canonical SMILES for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCCN2CCCC2=O)c2ccn(-c3ccccc3)n2)CC1.
What is the InChIKey of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide?
The InChIKey is RJZYWVCJSONYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O3/c1-44-30-14-13-26-9-5-16-36-33(26)34(30)40-21-8-20-38(23-24-40)29(28-15-22-41(37-28)27-10-3-2-4-11-27)25-31(42)35-17-7-19-39-18-6-12-32(39)43/h2-5,9-11,13-16,22,29H,6-8,12,17-21,23-25H2,1H3,(H,35,42).
What are the key properties of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide?
3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide has a molecular weight of 595.75 g/mol, XLogP of 4.20, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-(1-phenylpyrazol-3-yl)propanamide is sourced from PubChem (CID 46206311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).