tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

C30H42N6O3 — CID 56669553

IUPACtert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCN(C)CCn1cc(-c2cc(C(=O)NCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)cn1
InChIInChI=1S/C30H42N6O3/c1-30(2,3)39-29(38)32-18-22-12-10-21(11-13-22)17-31-28(37)25-16-27(34-26-9-7-6-8-24(25)26)23-19-33-36(20-23)15-14-35(4)5/h6-9,16,19-22H,10-15,17-18H2,1-5H3,(H,31,37)(H,32,38)
InChIKeySKIHUZUVQLWOAO-UHFFFAOYSA-N
MW534.71 g/mol
LogP4.72
Rot. Bonds9

About tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 56669553) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID56669553
Molecular FormulaC30H42N6O3
Molecular Weight534.71 g/mol
Exact Mass534.33
IUPAC Nametert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate
SMILESCN(C)CCn1cc(-c2cc(C(=O)NCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)cn1
InChIInChI=1S/C30H42N6O3/c1-30(2,3)39-29(38)32-18-22-12-10-21(11-13-22)17-31-28(37)25-16-27(34-26-9-7-6-8-24(25)26)23-19-33-36(20-23)15-14-35(4)5/h6-9,16,19-22H,10-15,17-18H2,1-5H3,(H,31,37)(H,32,38)
InChIKeySKIHUZUVQLWOAO-UHFFFAOYSA-N
XLogP4.72
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.71
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate (CID 56669553) is tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is CN(C)CCn1cc(-c2cc(C(=O)NCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)cn1.
What is the InChIKey of tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is SKIHUZUVQLWOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-30(2,3)39-29(38)32-18-22-12-10-21(11-13-22)17-31-28(37)25-16-27(34-26-9-7-6-8-24(25)26)23-19-33-36(20-23)15-14-35(4)5/h6-9,16,19-22H,10-15,17-18H2,1-5H3,(H,31,37)(H,32,38).
What are the key properties of tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 534.71 g/mol, XLogP of 4.72, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[[2-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 56669553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).