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

C20H19ClN2O4 — CID 171856690

IUPACbenzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cnc(Cl)c2ccccc12)OCc1ccccc1
InChIInChI=1S/C20H19ClN2O4/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,(H,23,26)
InChIKeyVRXKHYIGLAUTJB-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.21
Rot. Bonds6

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

benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate (PubChem CID 171856690) has the molecular formula C20H19ClN2O4 and a molecular weight of 386.84 g/mol. Its IUPAC name is benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
PubChem CID171856690
Molecular FormulaC20H19ClN2O4
Molecular Weight386.84 g/mol
Exact Mass386.10
IUPAC Namebenzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
SMILESO=C(NCC(O)C(O)c1cnc(Cl)c2ccccc12)OCc1ccccc1
InChIInChI=1S/C20H19ClN2O4/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,(H,23,26)
InChIKeyVRXKHYIGLAUTJB-UHFFFAOYSA-N
XLogP3.21
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-(1-aminoisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate
CID 171856679
benzyl N-[3-(2-chloro-5-methyl-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855641
benzyl N-(2,3-dihydroxy-3-phenanthren-9-ylpropyl)carbamate
CID 171856946
benzyl N-[3-(2,4-dichloro-3-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171855676
benzyl N-[2,3-dihydroxy-3-(2-hydroxyphenyl)propyl]carbamate
CID 171855358
benzyl N-[2,3-dihydroxy-3-(1-methylindol-3-yl)propyl]carbamate
CID 171857330
benzyl N-[2,3-dihydroxy-3-(4-methoxynaphthalen-1-yl)propyl]carbamate
CID 171856731
benzyl N-[3-(1-benzofuran-3-yl)-2,3-dihydroxypropyl]carbamate
CID 171856074
benzyl N-[3-(3-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171857226
benzyl N-[4-(5-amino-2-chloro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
CID 171888075
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523
benzyl N-[2,3-dihydroxy-3-(4-methyl-3-pyridinyl)propyl]carbamate
CID 171855417

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate?
The IUPAC name of benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate (CID 171856690) is benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate.
What is the SMILES notation for benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate?
The canonical SMILES for benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate is O=C(NCC(O)C(O)c1cnc(Cl)c2ccccc12)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate?
The InChIKey is VRXKHYIGLAUTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4/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,(H,23,26).
What are the key properties of benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate?
benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate has a molecular weight of 386.84 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1-chloroisoquinolin-4-yl)-2,3-dihydroxypropyl]carbamate is sourced from PubChem (CID 171856690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).