ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate

C24H28Cl2N4O4 — CID 156794230

IUPACethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
SMILESCC.COC(=O)N1CCC(Oc2cc3c(=O)n(Cc4ccc(Cl)cc4)c(C)nc3nc2Cl)CC1
InChIInChI=1S/C22H22Cl2N4O4.C2H6/c1-13-25-20-17(21(29)28(13)12-14-3-5-15(23)6-4-14)11-18(19(24)26-20)32-16-7-9-27(10-8-16)22(30)31-2;1-2/h3-6,11,16H,7-10,12H2,1-2H3;1-2H3
InChIKeyOACYKFUGGDGXGN-UHFFFAOYSA-N
MW507.42 g/mol
LogP5.09
Rot. Bonds4

About ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate

ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate (PubChem CID 156794230) has the molecular formula C24H28Cl2N4O4 and a molecular weight of 507.42 g/mol. Its IUPAC name is ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
PubChem CID156794230
Molecular FormulaC24H28Cl2N4O4
Molecular Weight507.42 g/mol
Exact Mass506.15
IUPAC Nameethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate
SMILESCC.COC(=O)N1CCC(Oc2cc3c(=O)n(Cc4ccc(Cl)cc4)c(C)nc3nc2Cl)CC1
InChIInChI=1S/C22H22Cl2N4O4.C2H6/c1-13-25-20-17(21(29)28(13)12-14-3-5-15(23)6-4-14)11-18(19(24)26-20)32-16-7-9-27(10-8-16)22(30)31-2;1-2/h3-6,11,16H,7-10,12H2,1-2H3;1-2H3
InChIKeyOACYKFUGGDGXGN-UHFFFAOYSA-N
XLogP5.09
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.42
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 4-[3-[(4-chlorophenyl)methyl]-7-[(1Z,3E)-1,4-diamino-4-methoxybuta-1,3-dienyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 156794210
methyl 4-[7-[(Z)-1-amino-2-(difluoromethylamino)ethenyl]-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 156794223
methyl 4-[3-[(4-cyanophenyl)methyl]-7-[1-(difluoromethyl)pyrazol-4-yl]-2-methyl-4-oxoquinazolin-6-yl]oxypiperidine-1-carboxylate
CID 156519682
methyl 4-[[5-[(4-chlorophenyl)methylcarbamoyl]-2-[(cyclopropanecarbonylamino)carbamoyl]-6-methoxy-3-pyridinyl]oxy]piperidine-1-carboxylate
CID 167121848
methyl 4-[[5-bromo-2-[(4-chlorophenyl)methylcarbamoyl]-4-pyridinyl]oxy]piperidine-1-carboxylate
CID 164564588
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(3-hydroxycyclobutyl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519283
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-2-methyl-4-oxo-7-pyridin-3-ylquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519430
methyl 1-[1-[(4-chlorophenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonyl]piperidine-4-carboxylate
CID 43996244
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 156519449
tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate
CID 167388679
methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate
CID 133273500
tert-butyl 4-[4-[(4-chlorophenyl)sulfonylamino]naphthalen-1-yl]oxypiperidine-1-carboxylate
CID 91227843

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate?
The IUPAC name of ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate (CID 156794230) is ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate is CC.COC(=O)N1CCC(Oc2cc3c(=O)n(Cc4ccc(Cl)cc4)c(C)nc3nc2Cl)CC1.
What is the InChIKey of ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate?
The InChIKey is OACYKFUGGDGXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O4.C2H6/c1-13-25-20-17(21(29)28(13)12-14-3-5-15(23)6-4-14)11-18(19(24)26-20)32-16-7-9-27(10-8-16)22(30)31-2;1-2/h3-6,11,16H,7-10,12H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate?
ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate has a molecular weight of 507.42 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[7-chloro-3-[(4-chlorophenyl)methyl]-2-methyl-4-oxopyrido[2,3-d]pyrimidin-6-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 156794230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).