tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate

C34H42N2O4 — CID 163532019

IUPACtert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate
SMILESCC(C)Oc1cc(CCC2CCCC(NC(=O)OC(C)(C)C)CC2)cc2c(-c3cc4ccccc4o3)cncc12
InChIInChI=1S/C34H42N2O4/c1-22(2)38-31-18-24(14-13-23-9-8-11-26(16-15-23)36-33(37)40-34(3,4)5)17-27-28(31)20-35-21-29(27)32-19-25-10-6-7-12-30(25)39-32/h6-7,10,12,17-23,26H,8-9,11,13-16H2,1-5H3,(H,36,37)
InChIKeyDTUHGHKIMFEKTA-UHFFFAOYSA-N
MW542.72 g/mol
LogP8.84
Rot. Bonds7

About tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate

tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate (PubChem CID 163532019) has the molecular formula C34H42N2O4 and a molecular weight of 542.72 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate
PubChem CID163532019
Molecular FormulaC34H42N2O4
Molecular Weight542.72 g/mol
Exact Mass542.31
IUPAC Nametert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate
SMILESCC(C)Oc1cc(CCC2CCCC(NC(=O)OC(C)(C)C)CC2)cc2c(-c3cc4ccccc4o3)cncc12
InChIInChI=1S/C34H42N2O4/c1-22(2)38-31-18-24(14-13-23-9-8-11-26(16-15-23)36-33(37)40-34(3,4)5)17-27-28(31)20-35-21-29(27)32-19-25-10-6-7-12-30(25)39-32/h6-7,10,12,17-23,26H,8-9,11,13-16H2,1-5H3,(H,36,37)
InChIKeyDTUHGHKIMFEKTA-UHFFFAOYSA-N
XLogP8.84
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-6-yl]oxycyclohexyl]carbamate
CID 122457465
tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-methoxy-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate
CID 122457713
4-(1-benzofuran-2-yl)-8-chloro-N-cyclohexylisoquinolin-6-amine;tert-butyl carbamate;ethane
CID 145136231
tert-butyl N-[4-[4-(1-benzofuran-2-yl)-8-chloro-1-pyridin-1-ium-1-ylisoquinolin-6-yl]oxycyclohexyl]carbamate
CID 122457749
tert-butyl 4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]piperazine-1-carboxylate
CID 122495133
[4-(1-benzofuran-2-yl)-8-methoxy-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxyisoquinolin-1-yl]-[(1Z,3Z)-penta-1,3-dienyl]azanium
CID 145136126
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
tert-butyl N-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]carbamate
CID 51116269
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-[(1S)-1-[(3S)-1-(1-benzofuran-2-carbonyl)piperidin-3-yl]ethyl]carbamate
CID 97019216
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
tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-7-nitroisoquinolin-6-yl]methyl]piperidin-4-yl]acetate
CID 159987165

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate (CID 163532019) is tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate is CC(C)Oc1cc(CCC2CCCC(NC(=O)OC(C)(C)C)CC2)cc2c(-c3cc4ccccc4o3)cncc12.
What is the InChIKey of tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate?
The InChIKey is DTUHGHKIMFEKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O4/c1-22(2)38-31-18-24(14-13-23-9-8-11-26(16-15-23)36-33(37)40-34(3,4)5)17-27-28(31)20-35-21-29(27)32-19-25-10-6-7-12-30(25)39-32/h6-7,10,12,17-23,26H,8-9,11,13-16H2,1-5H3,(H,36,37).
What are the key properties of tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate?
tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate has a molecular weight of 542.72 g/mol, XLogP of 8.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]ethyl]cycloheptyl]carbamate is sourced from PubChem (CID 163532019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).