tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol

C36H50Cl2N8O8 — CID 167549497

IUPACtert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2cnc(Cl)cc2C(N)=O)CC1.CC(C)(C)OC(=O)N1CCC(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.CCO
InChIInChI=1S/C17H23ClN4O4.C17H21ClN4O3.C2H6O/c1-17(2,3)26-16(25)22-6-4-10(5-7-22)15(24)21-12-9-20-13(18)8-11(12)14(19)23;1-17(2,3)25-16(24)22-6-4-10(5-7-22)14-20-12-9-19-13(18)8-11(12)15(23)21-14;1-2-3/h8-10H,4-7H2,1-3H3,(H2,19,23)(H,21,24);8-10H,4-7H2,1-3H3,(H,20,21,23);3H,2H2,1H3
InChIKeyCFMWKPDXIRYGOM-UHFFFAOYSA-N
MW793.75 g/mol
LogP5.50
Rot. Bonds4

About tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol

tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol (PubChem CID 167549497) has the molecular formula C36H50Cl2N8O8 and a molecular weight of 793.75 g/mol. Its IUPAC name is tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol.

Molecular Properties

Compound Nametert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol
PubChem CID167549497
Molecular FormulaC36H50Cl2N8O8
Molecular Weight793.75 g/mol
Exact Mass792.31
IUPAC Nametert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2cnc(Cl)cc2C(N)=O)CC1.CC(C)(C)OC(=O)N1CCC(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.CCO
InChIInChI=1S/C17H23ClN4O4.C17H21ClN4O3.C2H6O/c1-17(2,3)26-16(25)22-6-4-10(5-7-22)15(24)21-12-9-20-13(18)8-11(12)14(19)23;1-17(2,3)25-16(24)22-6-4-10(5-7-22)14-20-12-9-19-13(18)8-11(12)15(23)21-14;1-2-3/h8-10H,4-7H2,1-3H3,(H2,19,23)(H,21,24);8-10H,4-7H2,1-3H3,(H,20,21,23);3H,2H2,1H3
InChIKeyCFMWKPDXIRYGOM-UHFFFAOYSA-N
XLogP5.50
TPSA223.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.75
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol?
The IUPAC name of tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol (CID 167549497) is tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol.
What is the SMILES notation for tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol?
The canonical SMILES for tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cnc(Cl)cc2C(N)=O)CC1.CC(C)(C)OC(=O)N1CCC(c2nc3cnc(Cl)cc3c(=O)[nH]2)CC1.CCO.
What is the InChIKey of tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol?
The InChIKey is CFMWKPDXIRYGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O4.C17H21ClN4O3.C2H6O/c1-17(2,3)26-16(25)22-6-4-10(5-7-22)15(24)21-12-9-20-13(18)8-11(12)14(19)23;1-17(2,3)25-16(24)22-6-4-10(5-7-22)14-20-12-9-19-13(18)8-11(12)15(23)21-14;1-2-3/h8-10H,4-7H2,1-3H3,(H2,19,23)(H,21,24);8-10H,4-7H2,1-3H3,(H,20,21,23);3H,2H2,1H3.
What are the key properties of tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol?
tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol has a molecular weight of 793.75 g/mol, XLogP of 5.50, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl 4-(6-chloro-4-oxo-3H-pyrido[3,4-d]pyrimidin-2-yl)piperidine-1-carboxylate;ethanol is sourced from PubChem (CID 167549497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).