oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate

C35H38N4O4 — CID 90152304

IUPACoxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate
SMILESO=C(Nc1cccc(CNC2CCC(Nc3cccc4cnccc34)CC2)c1)c1ccc(C(=O)OCC2CCCO2)cc1
InChIInChI=1S/C35H38N4O4/c40-34(25-9-11-26(12-10-25)35(41)43-23-31-7-3-19-42-31)39-30-6-1-4-24(20-30)21-37-28-13-15-29(16-14-28)38-33-8-2-5-27-22-36-18-17-32(27)33/h1-2,4-6,8-12,17-18,20,22,28-29,31,37-38H,3,7,13-16,19,21,23H2,(H,39,40)
InChIKeyQJESYGODOUDZPN-UHFFFAOYSA-N
MW578.71 g/mol
LogP6.34
Rot. Bonds10

About oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate

oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate (PubChem CID 90152304) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate
PubChem CID90152304
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC Nameoxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate
SMILESO=C(Nc1cccc(CNC2CCC(Nc3cccc4cnccc34)CC2)c1)c1ccc(C(=O)OCC2CCCO2)cc1
InChIInChI=1S/C35H38N4O4/c40-34(25-9-11-26(12-10-25)35(41)43-23-31-7-3-19-42-31)39-30-6-1-4-24(20-30)21-37-28-13-15-29(16-14-28)38-33-8-2-5-27-22-36-18-17-32(27)33/h1-2,4-6,8-12,17-18,20,22,28-29,31,37-38H,3,7,13-16,19,21,23H2,(H,39,40)
InChIKeyQJESYGODOUDZPN-UHFFFAOYSA-N
XLogP6.34
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate?
The IUPAC name of oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate (CID 90152304) is oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate is O=C(Nc1cccc(CNC2CCC(Nc3cccc4cnccc34)CC2)c1)c1ccc(C(=O)OCC2CCCO2)cc1.
What is the InChIKey of oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate?
The InChIKey is QJESYGODOUDZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O4/c40-34(25-9-11-26(12-10-25)35(41)43-23-31-7-3-19-42-31)39-30-6-1-4-24(20-30)21-37-28-13-15-29(16-14-28)38-33-8-2-5-27-22-36-18-17-32(27)33/h1-2,4-6,8-12,17-18,20,22,28-29,31,37-38H,3,7,13-16,19,21,23H2,(H,39,40).
What are the key properties of oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate?
oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate has a molecular weight of 578.71 g/mol, XLogP of 6.34, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 90152304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).