3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide

C32H43N7O4 — CID 70823486

IUPAC3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2=O)c2ccn(C3CCOCC3)n2)CC1
InChIInChI=1S/C32H43N7O4/c1-42-28-8-7-24-5-2-12-34-31(24)32(28)38-16-4-15-36(19-20-38)27(23-29(40)33-13-18-37-14-3-6-30(37)41)26-9-17-39(35-26)25-10-21-43-22-11-25/h2,5,7-9,12,17,25,27H,3-4,6,10-11,13-16,18-23H2,1H3,(H,33,40)
InChIKeyWCYMWZFLWDSGRU-UHFFFAOYSA-N
MW589.74 g/mol
LogP3.17
Rot. Bonds10

About 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide

3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide (PubChem CID 70823486) has the molecular formula C32H43N7O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
PubChem CID70823486
Molecular FormulaC32H43N7O4
Molecular Weight589.74 g/mol
Exact Mass589.34
IUPAC Name3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2=O)c2ccn(C3CCOCC3)n2)CC1
InChIInChI=1S/C32H43N7O4/c1-42-28-8-7-24-5-2-12-34-31(24)32(28)38-16-4-15-36(19-20-38)27(23-29(40)33-13-18-37-14-3-6-30(37)41)26-9-17-39(35-26)25-10-21-43-22-11-25/h2,5,7-9,12,17,25,27H,3-4,6,10-11,13-16,18-23H2,1H3,(H,33,40)
InChIKeyWCYMWZFLWDSGRU-UHFFFAOYSA-N
XLogP3.17
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.74
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide?
The IUPAC name of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide (CID 70823486) is 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide?
The canonical SMILES for 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2=O)c2ccn(C3CCOCC3)n2)CC1.
What is the InChIKey of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide?
The InChIKey is WCYMWZFLWDSGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O4/c1-42-28-8-7-24-5-2-12-34-31(24)32(28)38-16-4-15-36(19-20-38)27(23-29(40)33-13-18-37-14-3-6-30(37)41)26-9-17-39(35-26)25-10-21-43-22-11-25/h2,5,7-9,12,17,25,27H,3-4,6,10-11,13-16,18-23H2,1H3,(H,33,40).
What are the key properties of 3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide?
3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-[1-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide has a molecular weight of 589.74 g/mol, XLogP of 3.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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-(oxan-4-yl)pyrazol-3-yl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 70823486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).