tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

C32H49BrN4O6 — CID 145136197

IUPACtert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC1CCN(Cc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc(Br)c3c2)CC1
InChIInChI=1S/C30H43BrN4O6.C2H6/c1-28(2,3)39-25(36)33-20-12-14-34(15-13-20)18-19-10-11-21-22(16-19)23(31)17-32-24(21)35(26(37)40-29(4,5)6)27(38)41-30(7,8)9;1-2/h10-11,16-17,20H,12-15,18H2,1-9H3,(H,33,36);1-2H3
InChIKeyOVXAVSBFVJFHPY-UHFFFAOYSA-N
MW665.67 g/mol
LogP8.19
Rot. Bonds4

About tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane

tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (PubChem CID 145136197) has the molecular formula C32H49BrN4O6 and a molecular weight of 665.67 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
PubChem CID145136197
Molecular FormulaC32H49BrN4O6
Molecular Weight665.67 g/mol
Exact Mass664.28
IUPAC Nametert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NC1CCN(Cc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc(Br)c3c2)CC1
InChIInChI=1S/C30H43BrN4O6.C2H6/c1-28(2,3)39-25(36)33-20-12-14-34(15-13-20)18-19-10-11-21-22(16-19)23(31)17-32-24(21)35(26(37)40-29(4,5)6)27(38)41-30(7,8)9;1-2/h10-11,16-17,20H,12-15,18H2,1-9H3,(H,33,36);1-2H3
InChIKeyOVXAVSBFVJFHPY-UHFFFAOYSA-N
XLogP8.19
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.67
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane with MolForge

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Related Compounds

propan-2-yl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
CID 66576222
tert-butyl N-[4-bromo-7-(3-fluorophenyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89730034
tert-butyl N-[1-(7-fluoroisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 121429891
tert-butyl N-[6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-bromoisoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;2,2,2-trifluoroacetate
CID 122457783
tert-butyl 4-[(3S)-3-[[5-(trifluoromethyl)isoquinolin-1-yl]amino]butylidene]piperidine-1-carboxylate
CID 156487892
tert-butyl N-[1-[5-bromo-3-cyano-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 165141472
tert-butyl N-[1-[3-bromo-4-(4-cyano-3-fluorophenyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 165141500
tert-butyl N-[1-[2-amino-3-bromo-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 166658870
tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-fluoro-2-pyridinyl]piperidin-4-yl]carbamate
CID 170357460
tert-butyl N-[1-[5-bromo-4-(4-cyano-3-fluorophenyl)-3-(cyanomethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 170357576
propyl N-[[3-(ethylcarbamoylamino)-5-pyridin-4-ylisoquinolin-8-yl]methyl]carbamate
CID 126842979
tert-butyl N-[7-(aminomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972913

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane (CID 145136197) is tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is CC.CC(C)(C)OC(=O)NC1CCN(Cc2ccc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncc(Br)c3c2)CC1.
What is the InChIKey of tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
The InChIKey is OVXAVSBFVJFHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43BrN4O6.C2H6/c1-28(2,3)39-25(36)33-20-12-14-34(15-13-20)18-19-10-11-21-22(16-19)23(31)17-32-24(21)35(26(37)40-29(4,5)6)27(38)41-30(7,8)9;1-2/h10-11,16-17,20H,12-15,18H2,1-9H3,(H,33,36);1-2H3.
What are the key properties of tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane?
tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane has a molecular weight of 665.67 g/mol, XLogP of 8.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-6-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;ethane is sourced from PubChem (CID 145136197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).