2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one

C36H45N3O4 — CID 171546153

IUPAC2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one
SMILESCOc1c(O)ccc2c(=O)cc(-c3ccc(N(C)CCCCN(C)CCC4CCN(Cc5ccccc5)CC4)cc3)oc12
InChIInChI=1S/C36H45N3O4/c1-37(22-17-27-18-23-39(24-19-27)26-28-9-5-4-6-10-28)20-7-8-21-38(2)30-13-11-29(12-14-30)34-25-33(41)31-15-16-32(40)36(42-3)35(31)43-34/h4-6,9-16,25,27,40H,7-8,17-24,26H2,1-3H3
InChIKeyLGYTVUFOQXJLRU-UHFFFAOYSA-N
MW583.77 g/mol
LogP6.62
Rot. Bonds13

About 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one

2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one (PubChem CID 171546153) has the molecular formula C36H45N3O4 and a molecular weight of 583.77 g/mol. Its IUPAC name is 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one.

Molecular Properties

Compound Name2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one
PubChem CID171546153
Molecular FormulaC36H45N3O4
Molecular Weight583.77 g/mol
Exact Mass583.34
IUPAC Name2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one
SMILESCOc1c(O)ccc2c(=O)cc(-c3ccc(N(C)CCCCN(C)CCC4CCN(Cc5ccccc5)CC4)cc3)oc12
InChIInChI=1S/C36H45N3O4/c1-37(22-17-27-18-23-39(24-19-27)26-28-9-5-4-6-10-28)20-7-8-21-38(2)30-13-11-29(12-14-30)34-25-33(41)31-15-16-32(40)36(42-3)35(31)43-34/h4-6,9-16,25,27,40H,7-8,17-24,26H2,1-3H3
InChIKeyLGYTVUFOQXJLRU-UHFFFAOYSA-N
XLogP6.62
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-3,7-dihydroxy-8-methoxychromen-4-one
CID 164861320
8-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-2,2-diphenyl-[1,3]dioxolo[4,5-h]chromen-6-one
CID 171546152
2-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]phenyl]-8-methoxy-5,7-bis(phenylmethoxy)chromen-4-one
CID 174322334
7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one
CID 164861250
7-hydroxy-8-methoxy-2-(1-methylpyrazol-4-yl)chromen-4-one
CID 178046062
3,7-dihydroxy-8-methoxy-2-[4-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]butyl]phenyl]chromen-4-one
CID 164861216
8-methoxy-2-[4-[methyl-[methyl(3-piperidin-1-ylpropyl)amino]amino]phenyl]-5,7-bis(phenylmethoxy)chromen-4-one
CID 164861365
6-acetyl-5,7-dihydroxy-8-[(4-hydroxypiperidin-1-yl)methyl]-2-phenylchromen-4-one
CID 139301733
7-[4-[benzyl(methyl)amino]butoxy]-2-[4-(dimethylamino)phenyl]chromen-4-one
CID 72697193
2-[4-[4-[(2,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-methylamino]butyl-methylamino]phenyl]-7-hydroxy-3,8-dimethoxychromen-4-one
CID 164861311
5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one
CID 5281703
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methyl-2-phenylacetamide
CID 11163946

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one?
The IUPAC name of 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one (CID 171546153) is 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one.
What is the SMILES notation for 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one?
The canonical SMILES for 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one is COc1c(O)ccc2c(=O)cc(-c3ccc(N(C)CCCCN(C)CCC4CCN(Cc5ccccc5)CC4)cc3)oc12.
What is the InChIKey of 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one?
The InChIKey is LGYTVUFOQXJLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O4/c1-37(22-17-27-18-23-39(24-19-27)26-28-9-5-4-6-10-28)20-7-8-21-38(2)30-13-11-29(12-14-30)34-25-33(41)31-15-16-32(40)36(42-3)35(31)43-34/h4-6,9-16,25,27,40H,7-8,17-24,26H2,1-3H3.
What are the key properties of 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one?
2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one has a molecular weight of 583.77 g/mol, XLogP of 6.62, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(1-benzylpiperidin-4-yl)ethyl-methylamino]butyl-methylamino]phenyl]-7-hydroxy-8-methoxychromen-4-one is sourced from PubChem (CID 171546153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).