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

C24H31N3O4 — CID 142727660

IUPAC[2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate
SMILESCC(C)(C)c1c(OC(N)=O)cccc1C(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C24H31N3O4/c1-24(2,3)21-19(9-6-10-20(21)31-23(25)30)22(29)26-13-18(28)15-27-12-11-16-7-4-5-8-17(16)14-27/h4-10,18,28H,11-15H2,1-3H3,(H2,25,30)(H,26,29)
InChIKeyFYVOMFMPVYNZTM-UHFFFAOYSA-N
MW425.53 g/mol
LogP2.59
Rot. Bonds6

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

[2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate (PubChem CID 142727660) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is [2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate.

Molecular Properties

Compound Name[2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate
PubChem CID142727660
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Name[2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate
SMILESCC(C)(C)c1c(OC(N)=O)cccc1C(=O)NCC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C24H31N3O4/c1-24(2,3)21-19(9-6-10-20(21)31-23(25)30)22(29)26-13-18(28)15-27-12-11-16-7-4-5-8-17(16)14-27/h4-10,18,28H,11-15H2,1-3H3,(H2,25,30)(H,26,29)
InChIKeyFYVOMFMPVYNZTM-UHFFFAOYSA-N
XLogP2.59
TPSA104.89 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 ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1,3-benzodioxole-4-carboxamide
CID 166221642
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(2-methoxyphenoxy)acetamide
CID 90328740
tert-butyl N-[3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl]carbamate
CID 90245499
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-3-carboxamide;ethane
CID 159426980
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-3-carboxamide;ethane
CID 159426981
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-fluoro-3-(oxan-4-ylamino)benzamide
CID 76901932
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]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766
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

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate?
The IUPAC name of [2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate (CID 142727660) is [2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate.
What is the SMILES notation for [2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate?
The canonical SMILES for [2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate is CC(C)(C)c1c(OC(N)=O)cccc1C(=O)NCC(O)CN1CCc2ccccc2C1.
What is the InChIKey of [2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate?
The InChIKey is FYVOMFMPVYNZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-24(2,3)21-19(9-6-10-20(21)31-23(25)30)22(29)26-13-18(28)15-27-12-11-16-7-4-5-8-17(16)14-27/h4-10,18,28H,11-15H2,1-3H3,(H2,25,30)(H,26,29).
What are the key properties of [2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate?
[2-tert-butyl-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 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-3-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]phenyl] carbamate is sourced from PubChem (CID 142727660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).