tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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

C58H64N6O8 — CID 159987163

IUPACtert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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
SMILESCC(C)(C)OC(=O)CC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3cc2N)CC1.CC(C)(C)OC(=O)CC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C29H31N3O5.C29H33N3O3/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;1-29(2,3)35-28(33)12-19-8-10-32(11-9-19)18-22-13-23-21(14-25(22)30)16-31-17-24(23)27-15-20-6-4-5-7-26(20)34-27/h4-7,13-17,19H,8-12,18H2,1-3H3;4-7,13-17,19H,8-12,18,30H2,1-3H3
InChIKeyOGMDOQCGTZPCDS-UHFFFAOYSA-N
MW973.18 g/mol
LogP12.67
Rot. Bonds11

About tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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

tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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 159987163) has the molecular formula C58H64N6O8 and a molecular weight of 973.18 g/mol. Its IUPAC name is tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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.

Molecular Properties

Compound Nametert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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 CID159987163
Molecular FormulaC58H64N6O8
Molecular Weight973.18 g/mol
Exact Mass972.48
IUPAC Nametert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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
SMILESCC(C)(C)OC(=O)CC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3cc2N)CC1.CC(C)(C)OC(=O)CC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3cc2[N+](=O)[O-])CC1
InChIInChI=1S/C29H31N3O5.C29H33N3O3/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;1-29(2,3)35-28(33)12-19-8-10-32(11-9-19)18-22-13-23-21(14-25(22)30)16-31-17-24(23)27-15-20-6-4-5-7-26(20)34-27/h4-7,13-17,19H,8-12,18H2,1-3H3;4-7,13-17,19H,8-12,18,30H2,1-3H3
InChIKeyOGMDOQCGTZPCDS-UHFFFAOYSA-N
XLogP12.67
TPSA180.30 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.18
LogP ≤ 512.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[4-(1-Benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-amine;1-[1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]propan-2-one
CID 157745695
1-N,6-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-1-N,6-N-bis(4-pyridin-4-ylphenyl)pyrene-1,6-diamine
CID 117770318
1-N,6-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-1-N,6-N-bis(3-pyridin-4-ylphenyl)pyrene-1,6-diamine
CID 117792776
1-N,6-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-1-N,6-N-bis(4-pyridin-3-ylphenyl)pyrene-1,6-diamine
CID 117792778
6-N,12-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-6-N,12-N-bis(4-pyridin-4-ylphenyl)chrysene-6,12-diamine
CID 117792850
6-N,12-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-6-N,12-N-bis(4-pyridin-3-ylphenyl)chrysene-6,12-diamine
CID 117792852
6-N,12-N-bis(2,3-diphenyl-1-benzofuran-6-yl)-6-N,12-N-bis(3-pyridin-4-ylphenyl)chrysene-6,12-diamine
CID 117792853
[1-[[4-(1-Benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
CID 122457452
N-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-3-nitropyridin-4-amine
CID 122457462
6-[(4-Aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine
CID 122457517
1-[[4-(1-Benzofuran-2-yl)-8-nitroisoquinolin-6-yl]methyl]piperidin-4-amine
CID 122457656
[1-[[4-(1-Benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]carbamic acid
CID 122457672

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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?
The IUPAC name of tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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 (CID 159987163) is tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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.
What is the SMILES notation for tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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?
The canonical SMILES for tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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 is CC(C)(C)OC(=O)CC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3cc2N)CC1.CC(C)(C)OC(=O)CC1CCN(Cc2cc3c(-c4cc5ccccc5o4)cncc3cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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?
The InChIKey is OGMDOQCGTZPCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5.C29H33N3O3/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;1-29(2,3)35-28(33)12-19-8-10-32(11-9-19)18-22-13-23-21(14-25(22)30)16-31-17-24(23)27-15-20-6-4-5-7-26(20)34-27/h4-7,13-17,19H,8-12,18H2,1-3H3;4-7,13-17,19H,8-12,18,30H2,1-3H3.
What are the key properties of tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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?
tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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 973.18 g/mol, XLogP of 12.67, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[[7-amino-4-(1-benzofuran-2-yl)isoquinolin-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 is sourced from PubChem (CID 159987163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).