N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide

C34H36Cl2N6O4 — CID 19710626

IUPACN-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide
SMILESCCN1CCN(C(=O)c2cccc(NC(=O)NCC(=O)N(C)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)c2)CC1
InChIInChI=1S/C34H36Cl2N6O4/c1-4-41-15-17-42(18-16-41)33(44)24-8-5-9-25(19-24)39-34(45)37-20-30(43)40(3)28-14-13-27(35)26(31(28)36)21-46-29-10-6-7-23-12-11-22(2)38-32(23)29/h5-14,19H,4,15-18,20-21H2,1-3H3,(H2,37,39,45)
InChIKeyDUNYXVIYSSLCLR-UHFFFAOYSA-N
MW663.61 g/mol
LogP5.99
Rot. Bonds9

About N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide

N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide (PubChem CID 19710626) has the molecular formula C34H36Cl2N6O4 and a molecular weight of 663.61 g/mol. Its IUPAC name is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide.

Molecular Properties

Compound NameN-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide
PubChem CID19710626
Molecular FormulaC34H36Cl2N6O4
Molecular Weight663.61 g/mol
Exact Mass662.22
IUPAC NameN-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide
SMILESCCN1CCN(C(=O)c2cccc(NC(=O)NCC(=O)N(C)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)c2)CC1
InChIInChI=1S/C34H36Cl2N6O4/c1-4-41-15-17-42(18-16-41)33(44)24-8-5-9-25(19-24)39-34(45)37-20-30(43)40(3)28-14-13-27(35)26(31(28)36)21-46-29-10-6-7-23-12-11-22(2)38-32(23)29/h5-14,19H,4,15-18,20-21H2,1-3H3,(H2,37,39,45)
InChIKeyDUNYXVIYSSLCLR-UHFFFAOYSA-N
XLogP5.99
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.61
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide?
The IUPAC name of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide (CID 19710626) is N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide.
What is the SMILES notation for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide?
The canonical SMILES for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide is CCN1CCN(C(=O)c2cccc(NC(=O)NCC(=O)N(C)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)c2)CC1.
What is the InChIKey of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide?
The InChIKey is DUNYXVIYSSLCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N6O4/c1-4-41-15-17-42(18-16-41)33(44)24-8-5-9-25(19-24)39-34(45)37-20-30(43)40(3)28-14-13-27(35)26(31(28)36)21-46-29-10-6-7-23-12-11-22(2)38-32(23)29/h5-14,19H,4,15-18,20-21H2,1-3H3,(H2,37,39,45).
What are the key properties of N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide?
N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide has a molecular weight of 663.61 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-2-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]carbamoylamino]-N-methylacetamide is sourced from PubChem (CID 19710626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).