[2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate

C36H42N4O4 — CID 70833176

IUPAC[2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate
SMILESCOc1ccc(C(CN(C)C)C2CCCCC2OC(=O)NCC(C(=O)Nc2ccc3cnccc3c2)c2ccccc2)cc1
InChIInChI=1S/C36H42N4O4/c1-40(2)24-33(26-14-17-30(43-3)18-15-26)31-11-7-8-12-34(31)44-36(42)38-23-32(25-9-5-4-6-10-25)35(41)39-29-16-13-28-22-37-20-19-27(28)21-29/h4-6,9-10,13-22,31-34H,7-8,11-12,23-24H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyBMNUYIMQROGFGN-UHFFFAOYSA-N
MW594.76 g/mol
LogP6.60
Rot. Bonds11

About [2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate

[2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate (PubChem CID 70833176) has the molecular formula C36H42N4O4 and a molecular weight of 594.76 g/mol. Its IUPAC name is [2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate.

Molecular Properties

Compound Name[2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate
PubChem CID70833176
Molecular FormulaC36H42N4O4
Molecular Weight594.76 g/mol
Exact Mass594.32
IUPAC Name[2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate
SMILESCOc1ccc(C(CN(C)C)C2CCCCC2OC(=O)NCC(C(=O)Nc2ccc3cnccc3c2)c2ccccc2)cc1
InChIInChI=1S/C36H42N4O4/c1-40(2)24-33(26-14-17-30(43-3)18-15-26)31-11-7-8-12-34(31)44-36(42)38-23-32(25-9-5-4-6-10-25)35(41)39-29-16-13-28-22-37-20-19-27(28)21-29/h4-6,9-10,13-22,31-34H,7-8,11-12,23-24H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyBMNUYIMQROGFGN-UHFFFAOYSA-N
XLogP6.60
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate?
The IUPAC name of [2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate (CID 70833176) is [2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate.
What is the SMILES notation for [2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate?
The canonical SMILES for [2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate is COc1ccc(C(CN(C)C)C2CCCCC2OC(=O)NCC(C(=O)Nc2ccc3cnccc3c2)c2ccccc2)cc1.
What is the InChIKey of [2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate?
The InChIKey is BMNUYIMQROGFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4/c1-40(2)24-33(26-14-17-30(43-3)18-15-26)31-11-7-8-12-34(31)44-36(42)38-23-32(25-9-5-4-6-10-25)35(41)39-29-16-13-28-22-37-20-19-27(28)21-29/h4-6,9-10,13-22,31-34H,7-8,11-12,23-24H2,1-3H3,(H,38,42)(H,39,41).
What are the key properties of [2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate?
[2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate has a molecular weight of 594.76 g/mol, XLogP of 6.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl] N-[3-(isoquinolin-6-ylamino)-3-oxo-2-phenylpropyl]carbamate is sourced from PubChem (CID 70833176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).