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

C24H31N3O4 — CID 90245499

IUPACtert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C24H31N3O4/c1-24(2,3)31-23(30)26-20-10-6-9-18(13-20)22(29)25-14-21(28)16-27-12-11-17-7-4-5-8-19(17)15-27/h4-10,13,21,28H,11-12,14-16H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyNVKSBEZYJIHJOB-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.18
Rot. Bonds6

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

tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate (PubChem CID 90245499) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate
PubChem CID90245499
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nametert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1
InChIInChI=1S/C24H31N3O4/c1-24(2,3)31-23(30)26-20-10-6-9-18(13-20)22(29)25-14-21(28)16-27-12-11-17-7-4-5-8-19(17)15-27/h4-10,13,21,28H,11-12,14-16H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyNVKSBEZYJIHJOB-UHFFFAOYSA-N
XLogP3.18
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate with MolForge

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Related Compounds

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]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
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
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-sulfamoylbenzamide
CID 76900612
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(2-methyloxan-4-yl)amino]benzamide
CID 123868963
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 157346985
tert-butyl N-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]carbamate
CID 46414327
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
3-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 148532900

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]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate (CID 90245499) is tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)NCC(O)CN2CCc3ccccc3C2)c1.
What is the InChIKey of tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate?
The InChIKey is NVKSBEZYJIHJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-24(2,3)31-23(30)26-20-10-6-9-18(13-20)22(29)25-14-21(28)16-27-12-11-17-7-4-5-8-19(17)15-27/h4-10,13,21,28H,11-12,14-16H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate has a molecular weight of 425.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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]carbamate is sourced from PubChem (CID 90245499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).