tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate

C27H37ClN4O4 — CID 122684865

IUPACtert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate
SMILESCc1cc(C)c(CNC(=O)c2cc(Cl)cc(C(C)NC3CCN(C(=O)OC(C)(C)C)C3)c2C)c(=O)[nH]1
InChIInChI=1S/C27H37ClN4O4/c1-15-10-16(2)30-25(34)23(15)13-29-24(33)22-12-19(28)11-21(17(22)3)18(4)31-20-8-9-32(14-20)26(35)36-27(5,6)7/h10-12,18,20,31H,8-9,13-14H2,1-7H3,(H,29,33)(H,30,34)
InChIKeyCOLKWPFAKAQWHQ-UHFFFAOYSA-N
MW517.07 g/mol
LogP4.54
Rot. Bonds6

About tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate

tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate (PubChem CID 122684865) has the molecular formula C27H37ClN4O4 and a molecular weight of 517.07 g/mol. Its IUPAC name is tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate
PubChem CID122684865
Molecular FormulaC27H37ClN4O4
Molecular Weight517.07 g/mol
Exact Mass516.25
IUPAC Nametert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate
SMILESCc1cc(C)c(CNC(=O)c2cc(Cl)cc(C(C)NC3CCN(C(=O)OC(C)(C)C)C3)c2C)c(=O)[nH]1
InChIInChI=1S/C27H37ClN4O4/c1-15-10-16(2)30-25(34)23(15)13-29-24(33)22-12-19(28)11-21(17(22)3)18(4)31-20-8-9-32(14-20)26(35)36-27(5,6)7/h10-12,18,20,31H,8-9,13-14H2,1-7H3,(H,29,33)(H,30,34)
InChIKeyCOLKWPFAKAQWHQ-UHFFFAOYSA-N
XLogP4.54
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.07
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-methylamino]-2-methylbenzamide
CID 66576544
tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate
CID 123608787
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-piperidin-1-ylbenzamide
CID 90150987
tert-butyl 4-[7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methyl-5-(1-morpholin-4-ylethyl)indolizin-2-yl]piperidine-1-carboxylate
CID 142300541
tert-butyl 4-[5-chloro-3-[3-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)propanoyl]-2-methylphenyl]sulfanylpiperidine-1-carboxylate
CID 140752523
tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate
CID 130460072
tert-butyl-[4-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-N-ethyl-2-methylanilino]cyclohexyl]carbamic acid
CID 90150990
5-chloro-3-[1-[4-(2-cyclopropylethylamino)cyclohexyl]ethylamino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 140641689
tert-butyl 4-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-(6-formyl-3-pyridinyl)-N,2-dimethylanilino]piperidine-1-carboxylate
CID 86684892
5-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-3-[methyl-(1-methylpiperidin-3-yl)amino]benzamide
CID 90151316
tert-butyl 3-[1-(3,4-dimethylphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239352
5-chloro-3-[cyclohexyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylbenzamide
CID 66576312

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate (CID 122684865) is tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate is Cc1cc(C)c(CNC(=O)c2cc(Cl)cc(C(C)NC3CCN(C(=O)OC(C)(C)C)C3)c2C)c(=O)[nH]1.
What is the InChIKey of tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate?
The InChIKey is COLKWPFAKAQWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37ClN4O4/c1-15-10-16(2)30-25(34)23(15)13-29-24(33)22-12-19(28)11-21(17(22)3)18(4)31-20-8-9-32(14-20)26(35)36-27(5,6)7/h10-12,18,20,31H,8-9,13-14H2,1-7H3,(H,29,33)(H,30,34).
What are the key properties of tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate?
tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate has a molecular weight of 517.07 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-[5-chloro-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methylphenyl]ethylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122684865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).