tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid

C27H31N7O3 — CID 66723318

IUPACtert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid
SMILESCc1ccc2cc(Cn3cc(C(=O)NCc4c(C)cc(N(C(=O)O)C(C)(C)C)nc4C)nn3)ccc2n1
InChIInChI=1S/C27H31N7O3/c1-16-11-24(34(26(36)37)27(4,5)6)30-18(3)21(16)13-28-25(35)23-15-33(32-31-23)14-19-8-10-22-20(12-19)9-7-17(2)29-22/h7-12,15H,13-14H2,1-6H3,(H,28,35)(H,36,37)
InChIKeyXTFDNHJFLRMDLY-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.41
Rot. Bonds6

About tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid

tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid (PubChem CID 66723318) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid
PubChem CID66723318
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Nametert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid
SMILESCc1ccc2cc(Cn3cc(C(=O)NCc4c(C)cc(N(C(=O)O)C(C)(C)C)nc4C)nn3)ccc2n1
InChIInChI=1S/C27H31N7O3/c1-16-11-24(34(26(36)37)27(4,5)6)30-18(3)21(16)13-28-25(35)23-15-33(32-31-23)14-19-8-10-22-20(12-19)9-7-17(2)29-22/h7-12,15H,13-14H2,1-6H3,(H,28,35)(H,36,37)
InChIKeyXTFDNHJFLRMDLY-UHFFFAOYSA-N
XLogP4.41
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid?
The IUPAC name of tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid (CID 66723318) is tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid?
The canonical SMILES for tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid is Cc1ccc2cc(Cn3cc(C(=O)NCc4c(C)cc(N(C(=O)O)C(C)(C)C)nc4C)nn3)ccc2n1.
What is the InChIKey of tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid?
The InChIKey is XTFDNHJFLRMDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-16-11-24(34(26(36)37)27(4,5)6)30-18(3)21(16)13-28-25(35)23-15-33(32-31-23)14-19-8-10-22-20(12-19)9-7-17(2)29-22/h7-12,15H,13-14H2,1-6H3,(H,28,35)(H,36,37).
What are the key properties of tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid?
tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid has a molecular weight of 501.59 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4,6-dimethyl-5-[[[1-[(2-methylquinolin-6-yl)methyl]triazole-4-carbonyl]amino]methyl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 66723318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).