3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide

C34H39N7O2 — CID 70893790

IUPAC3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCCn2cccc2)c2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C34H39N7O2/c1-43-31-14-13-27-10-7-16-36-33(27)34(31)40-22-9-21-39(24-25-40)30(26-32(42)35-17-8-20-38-18-5-6-19-38)29-15-23-41(37-29)28-11-3-2-4-12-28/h2-7,10-16,18-19,23,30H,8-9,17,20-22,24-26H2,1H3,(H,35,42)
InChIKeyQTMMTBZXZKQMSP-UHFFFAOYSA-N
MW577.73 g/mol
LogP5.08
Rot. Bonds11

About 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide

3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide (PubChem CID 70893790) has the molecular formula C34H39N7O2 and a molecular weight of 577.73 g/mol. Its IUPAC name is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide.

Molecular Properties

Compound Name3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide
PubChem CID70893790
Molecular FormulaC34H39N7O2
Molecular Weight577.73 g/mol
Exact Mass577.32
IUPAC Name3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCCn2cccc2)c2ccn(-c3ccccc3)n2)CC1
InChIInChI=1S/C34H39N7O2/c1-43-31-14-13-27-10-7-16-36-33(27)34(31)40-22-9-21-39(24-25-40)30(26-32(42)35-17-8-20-38-18-5-6-19-38)29-15-23-41(37-29)28-11-3-2-4-12-28/h2-7,10-16,18-19,23,30H,8-9,17,20-22,24-26H2,1H3,(H,35,42)
InChIKeyQTMMTBZXZKQMSP-UHFFFAOYSA-N
XLogP5.08
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 55.08
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]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide?
The IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide (CID 70893790) is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide.
What is the SMILES notation for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide?
The canonical SMILES for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCCn2cccc2)c2ccn(-c3ccccc3)n2)CC1.
What is the InChIKey of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide?
The InChIKey is QTMMTBZXZKQMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O2/c1-43-31-14-13-27-10-7-16-36-33(27)34(31)40-22-9-21-39(24-25-40)30(26-32(42)35-17-8-20-38-18-5-6-19-38)29-15-23-41(37-29)28-11-3-2-4-12-28/h2-7,10-16,18-19,23,30H,8-9,17,20-22,24-26H2,1H3,(H,35,42).
What are the key properties of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide?
3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide has a molecular weight of 577.73 g/mol, XLogP of 5.08, 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]-3-(1-phenylpyrazol-3-yl)-N-(3-pyrrol-1-ylpropyl)propanamide is sourced from PubChem (CID 70893790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).