oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate

C35H38N4O4 — CID 71465130

IUPACoxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate
SMILESO=C(Cc1ccc(NC(=O)c2cccc(CN3CCCC(Nc4ccc5cnccc5c4)C3)c2)cc1)OCC1CCCO1
InChIInChI=1S/C35H38N4O4/c40-34(43-24-33-7-3-17-42-33)19-25-8-11-30(12-9-25)38-35(41)28-5-1-4-26(18-28)22-39-16-2-6-32(23-39)37-31-13-10-29-21-36-15-14-27(29)20-31/h1,4-5,8-15,18,20-21,32-33,37H,2-3,6-7,16-17,19,22-24H2,(H,38,41)
InChIKeySDOUWVAYVSJZBS-UHFFFAOYSA-N
MW578.71 g/mol
LogP5.83
Rot. Bonds10

About oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate

oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate (PubChem CID 71465130) has the molecular formula C35H38N4O4 and a molecular weight of 578.71 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate
PubChem CID71465130
Molecular FormulaC35H38N4O4
Molecular Weight578.71 g/mol
Exact Mass578.29
IUPAC Nameoxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate
SMILESO=C(Cc1ccc(NC(=O)c2cccc(CN3CCCC(Nc4ccc5cnccc5c4)C3)c2)cc1)OCC1CCCO1
InChIInChI=1S/C35H38N4O4/c40-34(43-24-33-7-3-17-42-33)19-25-8-11-30(12-9-25)38-35(41)28-5-1-4-26(18-28)22-39-16-2-6-32(23-39)37-31-13-10-29-21-36-15-14-27(29)20-31/h1,4-5,8-15,18,20-21,32-33,37H,2-3,6-7,16-17,19,22-24H2,(H,38,41)
InChIKeySDOUWVAYVSJZBS-UHFFFAOYSA-N
XLogP5.83
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate with MolForge

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Related Compounds

N-[3-(oxolan-2-ylmethoxy)phenyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560650
oxolan-2-ylmethyl 4-[[3-[[3-(isoquinolin-5-ylamino)pyrrolidin-1-yl]methyl]phenyl]carbamoyl]benzoate
CID 74222575
N-[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
CID 59290812
N-[1-[(2-chlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
CID 68593122
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(oxolan-2-ylmethoxy)benzamide
CID 46524153
methyl 4-[2-[3-[[3-(1H-indazol-5-ylamino)piperidin-1-yl]methyl]anilino]-2-oxoethyl]benzoate
CID 90152271
1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone
CID 25381608
1-[3-[(3-anilinopiperidin-1-yl)methyl]phenyl]ethanone
CID 45214467
3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamoyl]benzoic acid
CID 129465786
N-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]isoquinolin-6-amine
CID 59290841
3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-(6-methoxy-3-pyridinyl)benzamide
CID 95134564
3-[[(3R)-3-hydroxypiperidin-1-yl]methyl]-N-(6-methoxy-3-pyridinyl)benzamide
CID 95134565

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate?
The IUPAC name of oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate (CID 71465130) is oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate.
What is the SMILES notation for oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate?
The canonical SMILES for oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate is O=C(Cc1ccc(NC(=O)c2cccc(CN3CCCC(Nc4ccc5cnccc5c4)C3)c2)cc1)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate?
The InChIKey is SDOUWVAYVSJZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O4/c40-34(43-24-33-7-3-17-42-33)19-25-8-11-30(12-9-25)38-35(41)28-5-1-4-26(18-28)22-39-16-2-6-32(23-39)37-31-13-10-29-21-36-15-14-27(29)20-31/h1,4-5,8-15,18,20-21,32-33,37H,2-3,6-7,16-17,19,22-24H2,(H,38,41).
What are the key properties of oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate?
oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate has a molecular weight of 578.71 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-[4-[[3-[[3-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]benzoyl]amino]phenyl]acetate is sourced from PubChem (CID 71465130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).