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

C27H29ClN6O3 — CID 58081248

IUPACtert-butyl N-[5-[[[1-[(3-chloroquinolin-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)c1cnn(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C27H29ClN6O3/c1-16-8-24(33-26(36)37-27(3,4)5)32-17(2)22(16)13-30-25(35)20-11-31-34(15-20)14-18-6-7-23-19(9-18)10-21(28)12-29-23/h6-12,15H,13-14H2,1-5H3,(H,30,35)(H,32,33,36)
InChIKeyAFGHJBPCMHFPQX-UHFFFAOYSA-N
MW521.02 g/mol
LogP5.42
Rot. Bonds6

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

tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 58081248) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID58081248
Molecular FormulaC27H29ClN6O3
Molecular Weight521.02 g/mol
Exact Mass520.20
IUPAC Nametert-butyl N-[5-[[[1-[(3-chloroquinolin-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)c1cnn(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C27H29ClN6O3/c1-16-8-24(33-26(36)37-27(3,4)5)32-17(2)22(16)13-30-25(35)20-11-31-34(15-20)14-18-6-7-23-19(9-18)10-21(28)12-29-23/h6-12,15H,13-14H2,1-5H3,(H,30,35)(H,32,33,36)
InChIKeyAFGHJBPCMHFPQX-UHFFFAOYSA-N
XLogP5.42
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.02
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 58081248) is tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[1-[(3-chloroquinolin-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)c1cnn(Cc2ccc3ncc(Cl)cc3c2)c1.
What is the InChIKey of tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is AFGHJBPCMHFPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c1-16-8-24(33-26(36)37-27(3,4)5)32-17(2)22(16)13-30-25(35)20-11-31-34(15-20)14-18-6-7-23-19(9-18)10-21(28)12-29-23/h6-12,15H,13-14H2,1-5H3,(H,30,35)(H,32,33,36).
What are the key properties of tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 521.02 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]pyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 58081248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).