tert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate

C28H32N4O3 — CID 122457734

IUPACtert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3cc2N)CC1
InChIInChI=1S/C28H32N4O3/c1-28(2,3)35-27(33)31-21-8-10-32(11-9-21)17-20-12-22-19(13-24(20)29)15-30-16-23(22)26-14-18-6-4-5-7-25(18)34-26/h4-7,12-16,21H,8-11,17,29H2,1-3H3,(H,31,33)
InChIKeyPZHQFFKAMXSRNX-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.72
Rot. Bonds4

About tert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate (PubChem CID 122457734) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate
PubChem CID122457734
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Nametert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3cc2N)CC1
InChIInChI=1S/C28H32N4O3/c1-28(2,3)35-27(33)31-21-8-10-32(11-9-21)17-20-12-22-19(13-24(20)29)15-30-16-23(22)26-14-18-6-4-5-7-25(18)34-26/h4-7,12-16,21H,8-11,17,29H2,1-3H3,(H,31,33)
InChIKeyPZHQFFKAMXSRNX-UHFFFAOYSA-N
XLogP5.72
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate (CID 122457734) is tert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3cc2N)CC1.
What is the InChIKey of tert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate?
The InChIKey is PZHQFFKAMXSRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-28(2,3)35-27(33)31-21-8-10-32(11-9-21)17-20-12-22-19(13-24(20)29)15-30-16-23(22)26-14-18-6-4-5-7-25(18)34-26/h4-7,12-16,21H,8-11,17,29H2,1-3H3,(H,31,33).
What are the key properties of tert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 5.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 122457734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).