5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide

C34H48Cl2N8O9 — CID 167596753

IUPAC5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2cnc(Cl)cc2C(N)=O)CC1.CC(C)(C)OC(=O)N1CCCCC1.NC(=O)c1cc(Cl)ncc1N.O=C=O
InChIInChI=1S/C17H23ClN4O4.C10H19NO2.C6H6ClN3O.CO2/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;1-10(2,3)13-9(12)11-7-5-4-6-8-11;7-5-1-3(6(9)11)4(8)2-10-5;2-1-3/h8-10H,4-7H2,1-3H3,(H2,19,23)(H,21,24);4-8H2,1-3H3;1-2H,8H2,(H2,9,11);
InChIKeyJEEBSYKMUVAHHR-UHFFFAOYSA-N
MW783.71 g/mol
LogP4.66
Rot. Bonds4

About 5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide

5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide (PubChem CID 167596753) has the molecular formula C34H48Cl2N8O9 and a molecular weight of 783.71 g/mol. Its IUPAC name is 5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide.

Molecular Properties

Compound Name5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide
PubChem CID167596753
Molecular FormulaC34H48Cl2N8O9
Molecular Weight783.71 g/mol
Exact Mass782.29
IUPAC Name5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)Nc2cnc(Cl)cc2C(N)=O)CC1.CC(C)(C)OC(=O)N1CCCCC1.NC(=O)c1cc(Cl)ncc1N.O=C=O
InChIInChI=1S/C17H23ClN4O4.C10H19NO2.C6H6ClN3O.CO2/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;1-10(2,3)13-9(12)11-7-5-4-6-8-11;7-5-1-3(6(9)11)4(8)2-10-5;2-1-3/h8-10H,4-7H2,1-3H3,(H2,19,23)(H,21,24);4-8H2,1-3H3;1-2H,8H2,(H2,9,11);
InChIKeyJEEBSYKMUVAHHR-UHFFFAOYSA-N
XLogP4.66
TPSA260.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.71
LogP ≤ 54.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide?
The IUPAC name of 5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide (CID 167596753) is 5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide.
What is the SMILES notation for 5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide?
The canonical SMILES for 5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide is CC(C)(C)OC(=O)N1CCC(C(=O)Nc2cnc(Cl)cc2C(N)=O)CC1.CC(C)(C)OC(=O)N1CCCCC1.NC(=O)c1cc(Cl)ncc1N.O=C=O.
What is the InChIKey of 5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide?
The InChIKey is JEEBSYKMUVAHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O4.C10H19NO2.C6H6ClN3O.CO2/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;1-10(2,3)13-9(12)11-7-5-4-6-8-11;7-5-1-3(6(9)11)4(8)2-10-5;2-1-3/h8-10H,4-7H2,1-3H3,(H2,19,23)(H,21,24);4-8H2,1-3H3;1-2H,8H2,(H2,9,11);.
What are the key properties of 5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide?
5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide has a molecular weight of 783.71 g/mol, XLogP of 4.66, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-chloropyridine-4-carboxamide;tert-butyl 4-[(4-carbamoyl-6-chloro-3-pyridinyl)carbamoyl]piperidine-1-carboxylate;tert-butyl piperidine-1-carboxylate;carbon dioxide is sourced from PubChem (CID 167596753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).