2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide

C30H36Cl2N4O3 — CID 67595477

IUPAC2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide
SMILESCc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)CN(C)C2CCCCCC2)c1Cl
InChIInChI=1S/C30H36Cl2N4O3/c1-20-27(16-21-10-8-9-13-25(21)34-20)39-19-23-24(31)14-15-26(30(23)32)36(3)29(38)17-33-28(37)18-35(2)22-11-6-4-5-7-12-22/h8-10,13-16,22H,4-7,11-12,17-19H2,1-3H3,(H,33,37)
InChIKeyJYHHCABCTUVRHK-UHFFFAOYSA-N
MW571.55 g/mol
LogP6.16
Rot. Bonds9

About 2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide

2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide (PubChem CID 67595477) has the molecular formula C30H36Cl2N4O3 and a molecular weight of 571.55 g/mol. Its IUPAC name is 2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide
PubChem CID67595477
Molecular FormulaC30H36Cl2N4O3
Molecular Weight571.55 g/mol
Exact Mass570.22
IUPAC Name2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide
SMILESCc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)CN(C)C2CCCCCC2)c1Cl
InChIInChI=1S/C30H36Cl2N4O3/c1-20-27(16-21-10-8-9-13-25(21)34-20)39-19-23-24(31)14-15-26(30(23)32)36(3)29(38)17-33-28(37)18-35(2)22-11-6-4-5-7-12-22/h8-10,13-16,22H,4-7,11-12,17-19H2,1-3H3,(H,33,37)
InChIKeyJYHHCABCTUVRHK-UHFFFAOYSA-N
XLogP6.16
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide?
The IUPAC name of 2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide (CID 67595477) is 2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide?
The canonical SMILES for 2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide is Cc1nc2ccccc2cc1OCc1c(Cl)ccc(N(C)C(=O)CNC(=O)CN(C)C2CCCCCC2)c1Cl.
What is the InChIKey of 2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide?
The InChIKey is JYHHCABCTUVRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N4O3/c1-20-27(16-21-10-8-9-13-25(21)34-20)39-19-23-24(31)14-15-26(30(23)32)36(3)29(38)17-33-28(37)18-35(2)22-11-6-4-5-7-12-22/h8-10,13-16,22H,4-7,11-12,17-19H2,1-3H3,(H,33,37).
What are the key properties of 2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide?
2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide has a molecular weight of 571.55 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[cycloheptyl(methyl)amino]acetyl]amino]-N-[2,4-dichloro-3-[(2-methylquinolin-3-yl)oxymethyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 67595477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).