benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate

C20H21N3O4 — CID 171856679

IUPACbenzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
SMILESNc1ncc(C(O)C(O)CNC(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C20H21N3O4/c21-19-15-9-5-4-8-14(15)16(10-22-19)18(25)17(24)11-23-20(26)27-12-13-6-2-1-3-7-13/h1-10,17-18,24-25H,11-12H2,(H2,21,22)(H,23,26)
InChIKeyUAJGTSSNIXPHCW-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.14
Rot. Bonds6

About benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate

benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171856679) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID171856679
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namebenzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
SMILESNc1ncc(C(O)C(O)CNC(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C20H21N3O4/c21-19-15-9-5-4-8-14(15)16(10-22-19)18(25)17(24)11-23-20(26)27-12-13-6-2-1-3-7-13/h1-10,17-18,24-25H,11-12H2,(H2,21,22)(H,23,26)
InChIKeyUAJGTSSNIXPHCW-UHFFFAOYSA-N
XLogP2.14
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856690
benzyl N-[3-(2-amino-5-bromo-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171857015
benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate
CID 171856946
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]carbamate
CID 171856731
benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate
CID 171857330
benzyl N-[3-(1-benzofuran-3-yl)-2,3-dihydroxypropyl]carbamate
CID 171856074
benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171855435
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417
benzyl N-[3-(2-chloro-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855641
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2,4-dihydroxybenzoic acid
CID 171856457

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate (CID 171856679) is benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate is Nc1ncc(C(O)C(O)CNC(=O)OCc2ccccc2)c2ccccc12.
What is the InChIKey of benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is UAJGTSSNIXPHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c21-19-15-9-5-4-8-14(15)16(10-22-19)18(25)17(24)11-23-20(26)27-12-13-6-2-1-3-7-13/h1-10,17-18,24-25H,11-12H2,(H2,21,22)(H,23,26).
What are the key properties of benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 367.41 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171856679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).