tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane

C32H47N3O5 — CID 144655554

IUPACtert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)N(Cc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1)C1CCOCC1
InChIInChI=1S/C30H41N3O5.C2H6/c1-30(2,3)38-29(36)33(26-12-15-37-16-13-26)19-22-7-6-10-24(17-22)28(35)31-18-27(34)21-32-14-11-23-8-4-5-9-25(23)20-32;1-2/h4-10,17,26-27,34H,11-16,18-21H2,1-3H3,(H,31,35);1-2H3
InChIKeyZHXURMYJUJZAAS-UHFFFAOYSA-N
MW553.74 g/mol
LogP4.78
Rot. Bonds8

About tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane

tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane (PubChem CID 144655554) has the molecular formula C32H47N3O5 and a molecular weight of 553.74 g/mol. Its IUPAC name is tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane
PubChem CID144655554
Molecular FormulaC32H47N3O5
Molecular Weight553.74 g/mol
Exact Mass553.35
IUPAC Nametert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)N(Cc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1)C1CCOCC1
InChIInChI=1S/C30H41N3O5.C2H6/c1-30(2,3)38-29(36)33(26-12-15-37-16-13-26)19-22-7-6-10-24(17-22)28(35)31-18-27(34)21-32-14-11-23-8-4-5-9-25(23)20-32;1-2/h4-10,17,26-27,34H,11-16,18-21H2,1-3H3,(H,31,35);1-2H3
InChIKeyZHXURMYJUJZAAS-UHFFFAOYSA-N
XLogP4.78
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.74
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(oxan-4-ylmethyl)benzamide
CID 147846071
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[2-(oxan-4-yl)propyl]benzamide
CID 147751852
tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate
CID 90245499
3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 157346985
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-methoxy-5-(oxan-4-ylmethyl)benzamide
CID 149236875
3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 148532900
tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 163801134
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(oxan-4-yl)propanamide
CID 109478463
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(oxetan-3-ylmethyl)pyridine-3-carboxamide
CID 146707166
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methyloxan-4-yl)amino]benzamide
CID 123868963
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-sulfamoylbenzamide
CID 76900612

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane?
The IUPAC name of tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane (CID 144655554) is tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane?
The canonical SMILES for tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane is CC.CC(C)(C)OC(=O)N(Cc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1)C1CCOCC1.
What is the InChIKey of tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane?
The InChIKey is ZHXURMYJUJZAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3O5.C2H6/c1-30(2,3)38-29(36)33(26-12-15-37-16-13-26)19-22-7-6-10-24(17-22)28(35)31-18-27(34)21-32-14-11-23-8-4-5-9-25(23)20-32;1-2/h4-10,17,26-27,34H,11-16,18-21H2,1-3H3,(H,31,35);1-2H3.
What are the key properties of tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane?
tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane has a molecular weight of 553.74 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]methyl]-N-(oxan-4-yl)carbamate;ethane is sourced from PubChem (CID 144655554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).