3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one

C23H28N2O3 — CID 86736532

IUPAC3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one
SMILESCn1c(-c2ccc(OCC(O)CNC(C)(C)C)cc2)cc2ccccc2c1=O
InChIInChI=1S/C23H28N2O3/c1-23(2,3)24-14-18(26)15-28-19-11-9-16(10-12-19)21-13-17-7-5-6-8-20(17)22(27)25(21)4/h5-13,18,24,26H,14-15H2,1-4H3
InChIKeyRYPVIACIKKCZQS-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.33
Rot. Bonds6

About 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one

3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one (PubChem CID 86736532) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one
PubChem CID86736532
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one
SMILESCn1c(-c2ccc(OCC(O)CNC(C)(C)C)cc2)cc2ccccc2c1=O
InChIInChI=1S/C23H28N2O3/c1-23(2,3)24-14-18(26)15-28-19-11-9-16(10-12-19)21-13-17-7-5-6-8-20(17)22(27)25(21)4/h5-13,18,24,26H,14-15H2,1-4H3
InChIKeyRYPVIACIKKCZQS-UHFFFAOYSA-N
XLogP3.33
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-6-methyl-1,6-naphthyridin-5-one
CID 70437710
3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one
CID 169439438
1-(tert-butylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 2769824
3-(4-methoxyphenyl)-2-methylisoquinolin-1-one
CID 1233900
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylpyrido[4,3-d]pyrimidin-4-one;dihydrochloride
CID 20504701
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one
CID 3033107
3-[2-hydroxy-3-(1-phenoxypropan-2-ylamino)propoxy]-2-methylisoquinolin-1-one;hydrochloride
CID 70512900
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-(tert-butylamino)-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propan-2-ol
CID 70134512
7-[3-(tert-butylamino)-2-hydroxypropoxy]-3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]chromen-4-one
CID 141259927
(2R)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787572
(2S)-1-(tert-butylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 787574

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one?
The IUPAC name of 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one (CID 86736532) is 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one is Cn1c(-c2ccc(OCC(O)CNC(C)(C)C)cc2)cc2ccccc2c1=O.
What is the InChIKey of 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one?
The InChIKey is RYPVIACIKKCZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-23(2,3)24-14-18(26)15-28-19-11-9-16(10-12-19)21-13-17-7-5-6-8-20(17)22(27)25(21)4/h5-13,18,24,26H,14-15H2,1-4H3.
What are the key properties of 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one?
3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 86736532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).