4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide

C38H33Cl2N5O3 — CID 18321952

IUPAC4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)CCc4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1
InChIInChI=1S/C38H33Cl2N5O3/c1-25-10-14-27-6-4-9-34(37(27)44-25)48-24-31-32(39)17-18-33(36(31)40)45-21-5-8-30(45)23-42-35(46)19-13-26-11-15-28(16-12-26)38(47)43-22-29-7-2-3-20-41-29/h2-12,14-18,20-21H,13,19,22-24H2,1H3,(H,42,46)(H,43,47)
InChIKeyZDEKGJXRIGKFCU-UHFFFAOYSA-N
MW678.62 g/mol
LogP7.79
Rot. Bonds12

About 4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide

4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 18321952) has the molecular formula C38H33Cl2N5O3 and a molecular weight of 678.62 g/mol. Its IUPAC name is 4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide
PubChem CID18321952
Molecular FormulaC38H33Cl2N5O3
Molecular Weight678.62 g/mol
Exact Mass677.20
IUPAC Name4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)CCc4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1
InChIInChI=1S/C38H33Cl2N5O3/c1-25-10-14-27-6-4-9-34(37(27)44-25)48-24-31-32(39)17-18-33(36(31)40)45-21-5-8-30(45)23-42-35(46)19-13-26-11-15-28(16-12-26)38(47)43-22-29-7-2-3-20-41-29/h2-12,14-18,20-21H,13,19,22-24H2,1H3,(H,42,46)(H,43,47)
InChIKeyZDEKGJXRIGKFCU-UHFFFAOYSA-N
XLogP7.79
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.62
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide?
The IUPAC name of 4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide (CID 18321952) is 4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide?
The canonical SMILES for 4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)CCc4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1.
What is the InChIKey of 4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide?
The InChIKey is ZDEKGJXRIGKFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33Cl2N5O3/c1-25-10-14-27-6-4-9-34(37(27)44-25)48-24-31-32(39)17-18-33(36(31)40)45-21-5-8-30(45)23-42-35(46)19-13-26-11-15-28(16-12-26)38(47)43-22-29-7-2-3-20-41-29/h2-12,14-18,20-21H,13,19,22-24H2,1H3,(H,42,46)(H,43,47).
What are the key properties of 4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide?
4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 678.62 g/mol, XLogP of 7.79, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxopropyl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 18321952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).