3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide

C32H29Cl2N5O3 — CID 18321796

IUPAC3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)Nc4cccc(C(=O)N(C)C)c4)c3Cl)c2n1
InChIInChI=1S/C32H29Cl2N5O3/c1-20-12-13-21-7-5-11-28(30(21)36-20)42-19-25-26(33)14-15-27(29(25)34)39-16-6-10-24(39)18-35-32(41)37-23-9-4-8-22(17-23)31(40)38(2)3/h4-17H,18-19H2,1-3H3,(H2,35,37,41)
InChIKeyQCKNFIRNXHBSET-UHFFFAOYSA-N
MW602.52 g/mol
LogP7.24
Rot. Bonds8

About 3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide

3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide (PubChem CID 18321796) has the molecular formula C32H29Cl2N5O3 and a molecular weight of 602.52 g/mol. Its IUPAC name is 3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide
PubChem CID18321796
Molecular FormulaC32H29Cl2N5O3
Molecular Weight602.52 g/mol
Exact Mass601.16
IUPAC Name3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)Nc4cccc(C(=O)N(C)C)c4)c3Cl)c2n1
InChIInChI=1S/C32H29Cl2N5O3/c1-20-12-13-21-7-5-11-28(30(21)36-20)42-19-25-26(33)14-15-27(29(25)34)39-16-6-10-24(39)18-35-32(41)37-23-9-4-8-22(17-23)31(40)38(2)3/h4-17H,18-19H2,1-3H3,(H2,35,37,41)
InChIKeyQCKNFIRNXHBSET-UHFFFAOYSA-N
XLogP7.24
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.52
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide (CID 18321796) is 3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide is Cc1ccc2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)Nc4cccc(C(=O)N(C)C)c4)c3Cl)c2n1.
What is the InChIKey of 3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide?
The InChIKey is QCKNFIRNXHBSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5O3/c1-20-12-13-21-7-5-11-28(30(21)36-20)42-19-25-26(33)14-15-27(29(25)34)39-16-6-10-24(39)18-35-32(41)37-23-9-4-8-22(17-23)31(40)38(2)3/h4-17H,18-19H2,1-3H3,(H2,35,37,41).
What are the key properties of 3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide?
3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 602.52 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylcarbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 18321796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).