tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate

C29H42F3N5O2 — CID 178011285

IUPACtert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate
SMILESCN1CCC(Nc2cccc3c(C(C)(C)C(F)(F)F)nc(NC4CC(CNC(=O)OC(C)(C)C)C4)cc23)CC1
InChIInChI=1S/C29H42F3N5O2/c1-27(2,3)39-26(38)33-17-18-14-20(15-18)35-24-16-22-21(25(36-24)28(4,5)29(30,31)32)8-7-9-23(22)34-19-10-12-37(6)13-11-19/h7-9,16,18-20,34H,10-15,17H2,1-6H3,(H,33,38)(H,35,36)
InChIKeyVRIFSWYSMIRQEO-UHFFFAOYSA-N
MW549.68 g/mol
LogP6.30
Rot. Bonds7

About tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate

tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate (PubChem CID 178011285) has the molecular formula C29H42F3N5O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate
PubChem CID178011285
Molecular FormulaC29H42F3N5O2
Molecular Weight549.68 g/mol
Exact Mass549.33
IUPAC Nametert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate
SMILESCN1CCC(Nc2cccc3c(C(C)(C)C(F)(F)F)nc(NC4CC(CNC(=O)OC(C)(C)C)C4)cc23)CC1
InChIInChI=1S/C29H42F3N5O2/c1-27(2,3)39-26(38)33-17-18-14-20(15-18)35-24-16-22-21(25(36-24)28(4,5)29(30,31)32)8-7-9-23(22)34-19-10-12-37(6)13-11-19/h7-9,16,18-20,34H,10-15,17H2,1-6H3,(H,33,38)(H,35,36)
InChIKeyVRIFSWYSMIRQEO-UHFFFAOYSA-N
XLogP6.30
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine
CID 178011276
3-N-cyclopentyl-5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine
CID 178011238
tert-butyl N-[[2-(cyclopropylamino)phenyl]methyl]carbamate
CID 107247266
tert-butyl N-[(6-fluoro-1-methylazepan-4-yl)methyl]carbamate
CID 91578087
tert-butyl N-[[1-[3-(cyclopropylamino)quinoxalin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 71632454
5-N-(1-methylpiperidin-4-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinoline-3,5-diamine
CID 178010756
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077
tert-butyl N-[4-[[2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
CID 163267387
tert-butyl N-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]-1-phenylpyrazol-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 157048109
tert-butyl N-[[3-[(1-methylpiperidin-3-yl)amino]phenyl]methyl]carbamate
CID 107244695
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[5-[(1-methylpiperidin-4-yl)methylamino]-2-pyridinyl]carbamate
CID 107243097

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate (CID 178011285) is tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate is CN1CCC(Nc2cccc3c(C(C)(C)C(F)(F)F)nc(NC4CC(CNC(=O)OC(C)(C)C)C4)cc23)CC1.
What is the InChIKey of tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate?
The InChIKey is VRIFSWYSMIRQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F3N5O2/c1-27(2,3)39-26(38)33-17-18-14-20(15-18)35-24-16-22-21(25(36-24)28(4,5)29(30,31)32)8-7-9-23(22)34-19-10-12-37(6)13-11-19/h7-9,16,18-20,34H,10-15,17H2,1-6H3,(H,33,38)(H,35,36).
What are the key properties of tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate?
tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 549.68 g/mol, XLogP of 6.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 178011285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).