N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide

C33H29Cl2N3O3 — CID 118692194

IUPACN-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4[nH]c(C(=O)Cc5ccccc5)cc4C)c3Cl)c2n1
InChIInChI=1S/C33H29Cl2N3O3/c1-20-16-27(29(39)17-22-8-5-4-6-9-22)37-26(20)18-31(40)38(3)28-15-14-25(34)24(32(28)35)19-41-30-11-7-10-23-13-12-21(2)36-33(23)30/h4-16,37H,17-19H2,1-3H3
InChIKeyKNFFNCMFGOUMOJ-UHFFFAOYSA-N
MW586.52 g/mol
LogP7.70
Rot. Bonds9

About N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide

N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide (PubChem CID 118692194) has the molecular formula C33H29Cl2N3O3 and a molecular weight of 586.52 g/mol. Its IUPAC name is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide
PubChem CID118692194
Molecular FormulaC33H29Cl2N3O3
Molecular Weight586.52 g/mol
Exact Mass585.16
IUPAC NameN-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4[nH]c(C(=O)Cc5ccccc5)cc4C)c3Cl)c2n1
InChIInChI=1S/C33H29Cl2N3O3/c1-20-16-27(29(39)17-22-8-5-4-6-9-22)37-26(20)18-31(40)38(3)28-15-14-25(34)24(32(28)35)19-41-30-11-7-10-23-13-12-21(2)36-33(23)30/h4-16,37H,17-19H2,1-3H3
InChIKeyKNFFNCMFGOUMOJ-UHFFFAOYSA-N
XLogP7.70
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.52
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide?
The IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide (CID 118692194) is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide.
What is the SMILES notation for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide?
The canonical SMILES for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)Cc4[nH]c(C(=O)Cc5ccccc5)cc4C)c3Cl)c2n1.
What is the InChIKey of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide?
The InChIKey is KNFFNCMFGOUMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N3O3/c1-20-16-27(29(39)17-22-8-5-4-6-9-22)37-26(20)18-31(40)38(3)28-15-14-25(34)24(32(28)35)19-41-30-11-7-10-23-13-12-21(2)36-33(23)30/h4-16,37H,17-19H2,1-3H3.
What are the key properties of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide?
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide has a molecular weight of 586.52 g/mol, XLogP of 7.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methyl-2-[3-methyl-5-(2-phenylacetyl)-1H-pyrrol-2-yl]acetamide is sourced from PubChem (CID 118692194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).