(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C29H33N3O4 — CID 166486138

IUPAC(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCN1CCC(Nc2cccc3c2CN(C(=O)c2c(O)cc(O)cc2OCc2ccccc2)CC3)CC1
InChIInChI=1S/C29H33N3O4/c1-31-13-11-22(12-14-31)30-25-9-5-8-21-10-15-32(18-24(21)25)29(35)28-26(34)16-23(33)17-27(28)36-19-20-6-3-2-4-7-20/h2-9,16-17,22,30,33-34H,10-15,18-19H2,1H3
InChIKeyWNXZNLQMJCASTH-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.38
Rot. Bonds6

About (2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 166486138) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is (2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID166486138
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Name(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCN1CCC(Nc2cccc3c2CN(C(=O)c2c(O)cc(O)cc2OCc2ccccc2)CC3)CC1
InChIInChI=1S/C29H33N3O4/c1-31-13-11-22(12-14-31)30-25-9-5-8-21-10-15-32(18-24(21)25)29(35)28-26(34)16-23(33)17-27(28)36-19-20-6-3-2-4-7-20/h2-9,16-17,22,30,33-34H,10-15,18-19H2,1H3
InChIKeyWNXZNLQMJCASTH-UHFFFAOYSA-N
XLogP4.38
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 166486138) is (2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CN1CCC(Nc2cccc3c2CN(C(=O)c2c(O)cc(O)cc2OCc2ccccc2)CC3)CC1.
What is the InChIKey of (2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is WNXZNLQMJCASTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-31-13-11-22(12-14-31)30-25-9-5-8-21-10-15-32(18-24(21)25)29(35)28-26(34)16-23(33)17-27(28)36-19-20-6-3-2-4-7-20/h2-9,16-17,22,30,33-34H,10-15,18-19H2,1H3.
What are the key properties of (2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 487.60 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dihydroxy-6-phenylmethoxyphenyl)-[8-[(1-methylpiperidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 166486138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).