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

C28H31ClN6O3 — CID 134178246

IUPACtert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C
InChIInChI=1S/C28H31ClN6O3/c1-16-9-25(33-27(37)38-28(4,5)6)32-17(2)22(16)13-31-26(36)23-15-35(34-18(23)3)14-19-7-8-24-20(10-19)11-21(29)12-30-24/h7-12,15H,13-14H2,1-6H3,(H,31,36)(H,32,33,37)
InChIKeyGJBNLERVCUNEGP-UHFFFAOYSA-N
MW535.05 g/mol
LogP5.73
Rot. Bonds6

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

tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (PubChem CID 134178246) has the molecular formula C28H31ClN6O3 and a molecular weight of 535.05 g/mol. Its IUPAC name is tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
PubChem CID134178246
Molecular FormulaC28H31ClN6O3
Molecular Weight535.05 g/mol
Exact Mass534.21
IUPAC Nametert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C
InChIInChI=1S/C28H31ClN6O3/c1-16-9-25(33-27(37)38-28(4,5)6)32-17(2)22(16)13-31-26(36)23-15-35(34-18(23)3)14-19-7-8-24-20(10-19)11-21(29)12-30-24/h7-12,15H,13-14H2,1-6H3,(H,31,36)(H,32,33,37)
InChIKeyGJBNLERVCUNEGP-UHFFFAOYSA-N
XLogP5.73
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.05
LogP ≤ 55.73
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]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate (CID 134178246) is tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-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]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is Cc1cc(NC(=O)OC(C)(C)C)nc(C)c1CNC(=O)c1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C.
What is the InChIKey of tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
The InChIKey is GJBNLERVCUNEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O3/c1-16-9-25(33-27(37)38-28(4,5)6)32-17(2)22(16)13-31-26(36)23-15-35(34-18(23)3)14-19-7-8-24-20(10-19)11-21(29)12-30-24/h7-12,15H,13-14H2,1-6H3,(H,31,36)(H,32,33,37).
What are the key properties of tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate?
tert-butyl N-[5-[[[1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate has a molecular weight of 535.05 g/mol, XLogP of 5.73, 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]-3-methylpyrazole-4-carbonyl]amino]methyl]-4,6-dimethyl-2-pyridinyl]carbamate is sourced from PubChem (CID 134178246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).