1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide

C39H50N6O3 — CID 159456688

IUPAC1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1.NCC1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C20H25N3O2.C19H25N3O/c1-13(24)22-15-8-6-14(7-9-15)20(25)10-18-16-4-2-3-5-17(16)19-11-21-12-23(18)19;20-10-13-5-7-14(8-6-13)19(23)9-17-15-3-1-2-4-16(15)18-11-21-12-22(17)18/h2-5,11-12,14-15,18,20,25H,6-10H2,1H3,(H,22,24);1-4,11-14,17,19,23H,5-10,20H2
InChIKeyLUBIMULUFSIWRL-UHFFFAOYSA-N
MW650.87 g/mol
LogP5.87
Rot. Bonds8

About 1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide

1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide (PubChem CID 159456688) has the molecular formula C39H50N6O3 and a molecular weight of 650.87 g/mol. Its IUPAC name is 1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide
PubChem CID159456688
Molecular FormulaC39H50N6O3
Molecular Weight650.87 g/mol
Exact Mass650.39
IUPAC Name1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1.NCC1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIInChI=1S/C20H25N3O2.C19H25N3O/c1-13(24)22-15-8-6-14(7-9-15)20(25)10-18-16-4-2-3-5-17(16)19-11-21-12-23(18)19;20-10-13-5-7-14(8-6-13)19(23)9-17-15-3-1-2-4-16(15)18-11-21-12-22(17)18/h2-5,11-12,14-15,18,20,25H,6-10H2,1H3,(H,22,24);1-4,11-14,17,19,23H,5-10,20H2
InChIKeyLUBIMULUFSIWRL-UHFFFAOYSA-N
XLogP5.87
TPSA131.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.87
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide?
The IUPAC name of 1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide (CID 159456688) is 1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide.
What is the SMILES notation for 1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide?
The canonical SMILES for 1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide is CC(=O)NC1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1.NCC1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1.
What is the InChIKey of 1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide?
The InChIKey is LUBIMULUFSIWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.C19H25N3O/c1-13(24)22-15-8-6-14(7-9-15)20(25)10-18-16-4-2-3-5-17(16)19-11-21-12-23(18)19;20-10-13-5-7-14(8-6-13)19(23)9-17-15-3-1-2-4-16(15)18-11-21-12-22(17)18/h2-5,11-12,14-15,18,20,25H,6-10H2,1H3,(H,22,24);1-4,11-14,17,19,23H,5-10,20H2.
What are the key properties of 1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide?
1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide has a molecular weight of 650.87 g/mol, XLogP of 5.87, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)cyclohexyl]-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol;N-[4-[1-hydroxy-2-(5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexyl]acetamide is sourced from PubChem (CID 159456688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).