2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one

C25H31NO5 — CID 54114379

IUPAC2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cccc(C2(O)CCN(CC3CCc4cc(OC)c(OC)cc4C3=O)CC2)c1
InChIInChI=1S/C25H31NO5/c1-29-20-6-4-5-19(14-20)25(28)9-11-26(12-10-25)16-18-8-7-17-13-22(30-2)23(31-3)15-21(17)24(18)27/h4-6,13-15,18,28H,7-12,16H2,1-3H3
InChIKeyNJIBJURMVBFQTH-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.44
Rot. Bonds6

About 2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one

2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 54114379) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID54114379
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cccc(C2(O)CCN(CC3CCc4cc(OC)c(OC)cc4C3=O)CC2)c1
InChIInChI=1S/C25H31NO5/c1-29-20-6-4-5-19(14-20)25(28)9-11-26(12-10-25)16-18-8-7-17-13-22(30-2)23(31-3)15-21(17)24(18)27/h4-6,13-15,18,28H,7-12,16H2,1-3H3
InChIKeyNJIBJURMVBFQTH-UHFFFAOYSA-N
XLogP3.44
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one (CID 54114379) is 2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one is COc1cccc(C2(O)CCN(CC3CCc4cc(OC)c(OC)cc4C3=O)CC2)c1.
What is the InChIKey of 2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is NJIBJURMVBFQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-29-20-6-4-5-19(14-20)25(28)9-11-26(12-10-25)16-18-8-7-17-13-22(30-2)23(31-3)15-21(17)24(18)27/h4-6,13-15,18,28H,7-12,16H2,1-3H3.
What are the key properties of 2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 425.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 54114379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).