tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate

C25H36N4O2 — CID 167632250

IUPACtert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate
SMILESCN1CCC(c2cc3cc(N)ccc3c(N3CC[C@@H](CC(=O)OC(C)(C)C)C3)n2)CC1
InChIInChI=1S/C25H36N4O2/c1-25(2,3)31-23(30)13-17-7-12-29(16-17)24-21-6-5-20(26)14-19(21)15-22(27-24)18-8-10-28(4)11-9-18/h5-6,14-15,17-18H,7-13,16,26H2,1-4H3/t17-/m0/s1
InChIKeyNYXYWPQDIMHJLU-KRWDZBQOSA-N
MW424.59 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate

tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate (PubChem CID 167632250) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate
PubChem CID167632250
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Nametert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate
SMILESCN1CCC(c2cc3cc(N)ccc3c(N3CC[C@@H](CC(=O)OC(C)(C)C)C3)n2)CC1
InChIInChI=1S/C25H36N4O2/c1-25(2,3)31-23(30)13-17-7-12-29(16-17)24-21-6-5-20(26)14-19(21)15-22(27-24)18-8-10-28(4)11-9-18/h5-6,14-15,17-18H,7-13,16,26H2,1-4H3/t17-/m0/s1
InChIKeyNYXYWPQDIMHJLU-KRWDZBQOSA-N
XLogP4.18
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3R)-1-[6-amino-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]carbamate
CID 163288774
tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
CID 138048047
tert-butyl 2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]acetate
CID 171697727
tert-butyl 2-[(3R)-1-[5-carbamoyl-3-ethyl-6-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrazin-2-yl]pyrrolidin-3-yl]acetate
CID 161283079
tert-butyl 2-[(3S)-1-(1,2,4-triazin-3-yl)pyrrolidin-3-yl]acetate
CID 158627414
[1-(6-aminoisoquinolin-1-yl)pyrrolidin-3-yl] carbamate
CID 175225949
tert-butyl 2-[4-(4-methylpiperazin-1-yl)cyclohexyl]acetate
CID 58235996
tert-butyl N-[[1-(4-amino-2-fluorophenyl)pyrrolidin-3-yl]methyl]carbamate
CID 68988251
CID 166471893
CID 166471893
N-(5-amino-2,3-dihydro-1H-inden-1-yl)-1-methylpyrrolidine-3-carboxamide
CID 79741197
formic acid;3-methyl-4-(1-methylpiperidin-4-yl)aniline
CID 170585614
tert-butyl 2-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]acetate;ethane
CID 166113585

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate (CID 167632250) is tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate is CN1CCC(c2cc3cc(N)ccc3c(N3CC[C@@H](CC(=O)OC(C)(C)C)C3)n2)CC1.
What is the InChIKey of tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate?
The InChIKey is NYXYWPQDIMHJLU-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-25(2,3)31-23(30)13-17-7-12-29(16-17)24-21-6-5-20(26)14-19(21)15-22(27-24)18-8-10-28(4)11-9-18/h5-6,14-15,17-18H,7-13,16,26H2,1-4H3/t17-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate?
tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate has a molecular weight of 424.59 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-1-[6-amino-3-(1-methylpiperidin-4-yl)isoquinolin-1-yl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 167632250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).