tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate

C29H31N3O5 — CID 159987165

IUPACtert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C29H31N3O5/c1-29(2,3)37-28(33)12-19-8-10-31(11-9-19)18-22-13-23-21(14-25(22)32(34)35)16-30-17-24(23)27-15-20-6-4-5-7-26(20)36-27/h4-7,13-17,19H,8-12,18H2,1-3H3
InChIKeySHDCNDDCJQMSRW-UHFFFAOYSA-N
MW501.58 g/mol
LogP6.50
Rot. Bonds6

About tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate

tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate (PubChem CID 159987165) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
PubChem CID159987165
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Nametert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C29H31N3O5/c1-29(2,3)37-28(33)12-19-8-10-31(11-9-19)18-22-13-23-21(14-25(22)32(34)35)16-30-17-24(23)27-15-20-6-4-5-7-26(20)36-27/h4-7,13-17,19H,8-12,18H2,1-3H3
InChIKeySHDCNDDCJQMSRW-UHFFFAOYSA-N
XLogP6.50
TPSA98.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[1-[(4-bromo-7-nitroisoquinolin-6-yl)methyl]piperidin-4-yl]acetate
CID 159162977
1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate
CID 157344527
1-[[4-(1-benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine
CID 122457656
tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
CID 122495133
4-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1,4-diamine;[4-(1-benzofuran-2-yl)isoquinolin-6-yl] trifluoromethanesulfonate;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]amino]cyclohexyl]acetate
CID 161451912
[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
CID 122457727
[(3S,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-yl] 4-nitrobenzoate
CID 122495102
4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane
CID 145136231
(3R,4R)-4-amino-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol;(3R,4R)-4-azido-1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperidin-3-ol
CID 159878532
tert-butyl N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]carbamate;tert-butyl N-(4-bromoisoquinolin-6-yl)carbamate;palladium;tetrakis(triphenylphosphane)
CID 160528767
tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate
CID 122457465
4-amino-N-[4-(1-benzofuran-2-yl)isoquinolin-6-yl]cyclohexane-1-carboxamide
CID 122495279

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate (CID 159987165) is tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate?
The InChIKey is SHDCNDDCJQMSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-29(2,3)37-28(33)12-19-8-10-31(11-9-19)18-22-13-23-21(14-25(22)32(34)35)16-30-17-24(23)27-15-20-6-4-5-7-26(20)36-27/h4-7,13-17,19H,8-12,18H2,1-3H3.
What are the key properties of tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate?
tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate has a molecular weight of 501.58 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 159987165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).