Tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate

Name: Tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₅H₁₇NO₃ — CID 171588221

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACtert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate

SMILESCC(C)(C)OC(=O)c1cc2cnccc2cc1CO

InChIInChI=1S/C15H17NO3/c1-15(2,3)19-14(18)13-7-11-8-16-5-4-10(11)6-12(13)9-17/h4-8,17H,9H2,1-3H3

InChIKeyATNAKVBBTXSJIA-UHFFFAOYSA-N

MW259.30 g/mol

LogP2.68

Rot. Bonds2

About Tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate

Tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate (PubChem CID 171588221) has the molecular formula C₁₅H₁₇NO₃ and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate.

Molecular Properties

Compound Name	Tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate
PubChem CID	171588221
Molecular Formula	C₁₅H₁₇NO₃
Molecular Weight	259.30 g/mol
Exact Mass	259.12
IUPAC Name	tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate
SMILES	CC(C)(C)OC(=O)c1cc2cnccc2cc1CO
InChI	InChI=1S/C15H17NO3/c1-15(2,3)19-14(18)13-7-11-8-16-5-4-10(11)6-12(13)9-17/h4-8,17H,9H2,1-3H3
InChIKey	ATNAKVBBTXSJIA-UHFFFAOYSA-N
XLogP	2.68
TPSA	59.42 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	19
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.30
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate?

The IUPAC name of Tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate (CID 171588221) is tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate.

What is the SMILES notation for Tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate?

The canonical SMILES for Tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate is CC(C)(C)OC(=O)c1cc2cnccc2cc1CO.

What is the InChIKey of Tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate?

The InChIKey is ATNAKVBBTXSJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2,3)19-14(18)13-7-11-8-16-5-4-10(11)6-12(13)9-17/h4-8,17H,9H2,1-3H3.

What are the key properties of Tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate?

Tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 6-(hydroxymethyl)isoquinoline-7-carboxylate is sourced from PubChem (CID 171588221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 171588221 — identifiers, structure, computed properties (public domain)

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