1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide

C28H35ClN6O4 — CID 159927973

IUPAC1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C28H35ClN6O4/c1-17(2)35-23-7-6-18(12-20(23)14-24(27(35)38)39-16-25(36)30-3)13-22-21(29)15-31-28(32-22)34-10-8-19(9-11-34)26(37)33(4)5/h6-7,12,14-15,17,19H,8-11,13,16H2,1-5H3,(H,30,36)
InChIKeyNZGOWZQCKWYYGO-UHFFFAOYSA-N
MW555.08 g/mol
LogP3.05
Rot. Bonds8

About 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide

1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 159927973) has the molecular formula C28H35ClN6O4 and a molecular weight of 555.08 g/mol. Its IUPAC name is 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID159927973
Molecular FormulaC28H35ClN6O4
Molecular Weight555.08 g/mol
Exact Mass554.24
IUPAC Name1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCNC(=O)COc1cc2cc(Cc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)ccc2n(C(C)C)c1=O
InChIInChI=1S/C28H35ClN6O4/c1-17(2)35-23-7-6-18(12-20(23)14-24(27(35)38)39-16-25(36)30-3)13-22-21(29)15-31-28(32-22)34-10-8-19(9-11-34)26(37)33(4)5/h6-7,12,14-15,17,19H,8-11,13,16H2,1-5H3,(H,30,36)
InChIKeyNZGOWZQCKWYYGO-UHFFFAOYSA-N
XLogP3.05
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.08
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide (CID 159927973) is 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide is CNC(=O)COc1cc2cc(Cc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)ccc2n(C(C)C)c1=O.
What is the InChIKey of 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is NZGOWZQCKWYYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O4/c1-17(2)35-23-7-6-18(12-20(23)14-24(27(35)38)39-16-25(36)30-3)13-22-21(29)15-31-28(32-22)34-10-8-19(9-11-34)26(37)33(4)5/h6-7,12,14-15,17,19H,8-11,13,16H2,1-5H3,(H,30,36).
What are the key properties of 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide?
1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 555.08 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-4-[[3-[2-(methylamino)-2-oxoethoxy]-2-oxo-1-propan-2-ylquinolin-6-yl]methyl]pyrimidin-2-yl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 159927973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).