(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C24H31N3O3 — CID 143655276

IUPAC(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCc3cccc(NC4CCNCC4)c3C2)c(O)cc1O
InChIInChI=1S/C24H31N3O3/c1-15(2)18-12-19(23(29)13-22(18)28)24(30)27-11-8-16-4-3-5-21(20(16)14-27)26-17-6-9-25-10-7-17/h3-5,12-13,15,17,25-26,28-29H,6-11,14H2,1-2H3
InChIKeyPYTMWVYXMAUMLO-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.58
Rot. Bonds4

About (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 143655276) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID143655276
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)c1cc(C(=O)N2CCc3cccc(NC4CCNCC4)c3C2)c(O)cc1O
InChIInChI=1S/C24H31N3O3/c1-15(2)18-12-19(23(29)13-22(18)28)24(30)27-11-8-16-4-3-5-21(20(16)14-27)26-17-6-9-25-10-7-17/h3-5,12-13,15,17,25-26,28-29H,6-11,14H2,1-2H3
InChIKeyPYTMWVYXMAUMLO-UHFFFAOYSA-N
XLogP3.58
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 143655276) is (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)c1cc(C(=O)N2CCc3cccc(NC4CCNCC4)c3C2)c(O)cc1O.
What is the InChIKey of (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is PYTMWVYXMAUMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-15(2)18-12-19(23(29)13-22(18)28)24(30)27-11-8-16-4-3-5-21(20(16)14-27)26-17-6-9-25-10-7-17/h3-5,12-13,15,17,25-26,28-29H,6-11,14H2,1-2H3.
What are the key properties of (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 409.53 g/mol, XLogP of 3.58, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-5-propan-2-ylphenyl)-[8-(piperidin-4-ylamino)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 143655276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).