tert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

C30H30N8O3 — CID 134178053

IUPACtert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cnc2c(C#N)cc(Cn3cc(C(=O)NCc4c(C)cc(NC(=O)OC(C)(C)C)nc4C)c(C#N)n3)cc2c1
InChIInChI=1S/C30H30N8O3/c1-17-7-21-9-20(10-22(11-31)27(21)33-13-17)15-38-16-24(25(12-32)37-38)28(39)34-14-23-18(2)8-26(35-19(23)3)36-29(40)41-30(4,5)6/h7-10,13,16H,14-15H2,1-6H3,(H,34,39)(H,35,36,40)
InChIKeyQRXBXORICIVWHP-UHFFFAOYSA-N
MW550.62 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134178053) has the molecular formula C30H30N8O3 and a molecular weight of 550.62 g/mol. Its IUPAC name is tert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID134178053
Molecular FormulaC30H30N8O3
Molecular Weight550.62 g/mol
Exact Mass550.24
IUPAC Nametert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cnc2c(C#N)cc(Cn3cc(C(=O)NCc4c(C)cc(NC(=O)OC(C)(C)C)nc4C)c(C#N)n3)cc2c1
InChIInChI=1S/C30H30N8O3/c1-17-7-21-9-20(10-22(11-31)27(21)33-13-17)15-38-16-24(25(12-32)37-38)28(39)34-14-23-18(2)8-26(35-19(23)3)36-29(40)41-30(4,5)6/h7-10,13,16H,14-15H2,1-6H3,(H,34,39)(H,35,36,40)
InChIKeyQRXBXORICIVWHP-UHFFFAOYSA-N
XLogP4.82
TPSA158.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134178053) is tert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cnc2c(C#N)cc(Cn3cc(C(=O)NCc4c(C)cc(NC(=O)OC(C)(C)C)nc4C)c(C#N)n3)cc2c1.
What is the InChIKey of tert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is QRXBXORICIVWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O3/c1-17-7-21-9-20(10-22(11-31)27(21)33-13-17)15-38-16-24(25(12-32)37-38)28(39)34-14-23-18(2)8-26(35-19(23)3)36-29(40)41-30(4,5)6/h7-10,13,16H,14-15H2,1-6H3,(H,34,39)(H,35,36,40).
What are the key properties of tert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 550.62 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[3-cyano-1-[(8-cyano-3-methylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134178053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).