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

C31H33N7O3 — CID 134178587

IUPACtert-butyl N-[5-[[[3-cyano-1-[(3-cyclopropylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(C4CC4)cc3c2)nc1C#N
InChIInChI=1S/C31H33N7O3/c1-18-10-28(36-30(40)41-31(3,4)5)35-19(2)24(18)15-34-29(39)25-17-38(37-27(25)13-32)16-20-6-9-26-22(11-20)12-23(14-33-26)21-7-8-21/h6,9-12,14,17,21H,7-8,15-16H2,1-5H3,(H,34,39)(H,35,36,40)
InChIKeyICTDIICGKUZVLA-UHFFFAOYSA-N
MW551.65 g/mol
LogP5.52
Rot. Bonds7

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

tert-butyl N-[5-[[[3-cyano-1-[(3-cyclopropylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134178587) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is tert-butyl N-[5-[[[3-cyano-1-[(3-cyclopropylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[3-cyano-1-[(3-cyclopropylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID134178587
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Nametert-butyl N-[5-[[[3-cyano-1-[(3-cyclopropylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(C4CC4)cc3c2)nc1C#N
InChIInChI=1S/C31H33N7O3/c1-18-10-28(36-30(40)41-31(3,4)5)35-19(2)24(18)15-34-29(39)25-17-38(37-27(25)13-32)16-20-6-9-26-22(11-20)12-23(14-33-26)21-7-8-21/h6,9-12,14,17,21H,7-8,15-16H2,1-5H3,(H,34,39)(H,35,36,40)
InChIKeyICTDIICGKUZVLA-UHFFFAOYSA-N
XLogP5.52
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[3-cyano-1-[(3-cyclopropylquinolin-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-[(3-cyclopropylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134178587) is tert-butyl N-[5-[[[3-cyano-1-[(3-cyclopropylquinolin-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-[(3-cyclopropylquinolin-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-[(3-cyclopropylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(C4CC4)cc3c2)nc1C#N.
What is the InChIKey of tert-butyl N-[5-[[[3-cyano-1-[(3-cyclopropylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is ICTDIICGKUZVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-18-10-28(36-30(40)41-31(3,4)5)35-19(2)24(18)15-34-29(39)25-17-38(37-27(25)13-32)16-20-6-9-26-22(11-20)12-23(14-33-26)21-7-8-21/h6,9-12,14,17,21H,7-8,15-16H2,1-5H3,(H,34,39)(H,35,36,40).
What are the key properties of tert-butyl N-[5-[[[3-cyano-1-[(3-cyclopropylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[[3-cyano-1-[(3-cyclopropylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 551.65 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[3-cyano-1-[(3-cyclopropylquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134178587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).