oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate

C33H34N4O4 — CID 74222575

IUPACoxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate
SMILESO=C(Nc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)c1ccc(C(=O)OCC2CCCO2)cc1
InChIInChI=1S/C33H34N4O4/c38-32(24-9-11-25(12-10-24)33(39)41-22-29-7-3-17-40-29)36-27-6-1-4-23(18-27)20-37-16-14-28(21-37)35-31-8-2-5-26-19-34-15-13-30(26)31/h1-2,4-6,8-13,15,18-19,28-29,35H,3,7,14,16-17,20-22H2,(H,36,38)
InChIKeyGPEZSKTYELZQQB-UHFFFAOYSA-N
MW550.66 g/mol
LogP5.51
Rot. Bonds9

About oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate

oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate (PubChem CID 74222575) has the molecular formula C33H34N4O4 and a molecular weight of 550.66 g/mol. Its IUPAC name is oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate
PubChem CID74222575
Molecular FormulaC33H34N4O4
Molecular Weight550.66 g/mol
Exact Mass550.26
IUPAC Nameoxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate
SMILESO=C(Nc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)c1ccc(C(=O)OCC2CCCO2)cc1
InChIInChI=1S/C33H34N4O4/c38-32(24-9-11-25(12-10-24)33(39)41-22-29-7-3-17-40-29)36-27-6-1-4-23(18-27)20-37-16-14-28(21-37)35-31-8-2-5-26-19-34-15-13-30(26)31/h1-2,4-6,8-13,15,18-19,28-29,35H,3,7,14,16-17,20-22H2,(H,36,38)
InChIKeyGPEZSKTYELZQQB-UHFFFAOYSA-N
XLogP5.51
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate 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

oxolan-2-ylmethyl 4-[[3-[[[4-(isoquinolin-5-ylamino)cyclohexyl]amino]methyl]phenyl]carbamoyl]benzoate
CID 90152304
methyl 3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]benzoate
CID 71465019
3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenol
CID 44598899
N-[[3-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]methyl]acetamide
CID 58022467
oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate
CID 71465130
N-[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]isoquinolin-5-amine
CID 11722582
2-[5-[[(3R)-3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]-2-methylphenoxy]acetamide
CID 44594369
1-[4-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]propan-2-one
CID 59159098
N-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 58024867
1-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]ethanesulfonamide
CID 68816511
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]isoquinolin-5-amine
CID 10245294
2-[2-[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenoxy]ethyl]benzoic acid
CID 123634724

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate?
The IUPAC name of oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate (CID 74222575) is oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate.
What is the SMILES notation for oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate?
The canonical SMILES for oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate is O=C(Nc1cccc(CN2CCC(Nc3cccc4cnccc34)C2)c1)c1ccc(C(=O)OCC2CCCO2)cc1.
What is the InChIKey of oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate?
The InChIKey is GPEZSKTYELZQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O4/c38-32(24-9-11-25(12-10-24)33(39)41-22-29-7-3-17-40-29)36-27-6-1-4-23(18-27)20-37-16-14-28(21-37)35-31-8-2-5-26-19-34-15-13-30(26)31/h1-2,4-6,8-13,15,18-19,28-29,35H,3,7,14,16-17,20-22H2,(H,36,38).
What are the key properties of oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate?
oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate has a molecular weight of 550.66 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate is sourced from PubChem (CID 74222575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).