4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one

C25H28ClNO5 — CID 71755013

IUPAC4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one
SMILESCCCCc1cc(=O)oc2c(CN3CCc4cc(OC)c(OC)cc4C3)c(O)c(Cl)cc12
InChIInChI=1S/C25H28ClNO5/c1-4-5-6-16-11-23(28)32-25-18(16)12-20(26)24(29)19(25)14-27-8-7-15-9-21(30-2)22(31-3)10-17(15)13-27/h9-12,29H,4-8,13-14H2,1-3H3
InChIKeyFEQAAELNJONUTG-UHFFFAOYSA-N
MW457.95 g/mol
LogP5.07
Rot. Bonds7

About 4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one

4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one (PubChem CID 71755013) has the molecular formula C25H28ClNO5 and a molecular weight of 457.95 g/mol. Its IUPAC name is 4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one.

Molecular Properties

Compound Name4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one
PubChem CID71755013
Molecular FormulaC25H28ClNO5
Molecular Weight457.95 g/mol
Exact Mass457.17
IUPAC Name4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one
SMILESCCCCc1cc(=O)oc2c(CN3CCc4cc(OC)c(OC)cc4C3)c(O)c(Cl)cc12
InChIInChI=1S/C25H28ClNO5/c1-4-5-6-16-11-23(28)32-25-18(16)12-20(26)24(29)19(25)14-27-8-7-15-9-21(30-2)22(31-3)10-17(15)13-27/h9-12,29H,4-8,13-14H2,1-3H3
InChIKeyFEQAAELNJONUTG-UHFFFAOYSA-N
XLogP5.07
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.95
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one with MolForge

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Related Compounds

(6-chloro-7-hydroxy-2-oxo-4-propylchromen-8-yl)methyl-[2-(2-methoxyphenyl)ethyl]azanium
CID 7692442
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-methoxychromen-2-one
CID 8760387
4-butyl-6-chloro-8-(3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-ylmethyl)-7-hydroxychromen-2-one
CID 135637999
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
6-chloro-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)-4-propylchromen-2-one
CID 7461185
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 10248060
6-chloro-7-hydroxy-8-[(4-methylpiperazine-1,4-diium-1-yl)methyl]-4-propylchromen-2-one
CID 7499532
4-butyl-6-chloro-9-[(3-methoxyphenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 23605961
2-(anthracen-9-ylmethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1376491
6,7-dimethoxy-2-[(7-methoxy-2-phenyl-1-benzofuran-4-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 16725934
6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1377084
6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3692037

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one?
The IUPAC name of 4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one (CID 71755013) is 4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one.
What is the SMILES notation for 4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one?
The canonical SMILES for 4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one is CCCCc1cc(=O)oc2c(CN3CCc4cc(OC)c(OC)cc4C3)c(O)c(Cl)cc12.
What is the InChIKey of 4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one?
The InChIKey is FEQAAELNJONUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO5/c1-4-5-6-16-11-23(28)32-25-18(16)12-20(26)24(29)19(25)14-27-8-7-15-9-21(30-2)22(31-3)10-17(15)13-27/h9-12,29H,4-8,13-14H2,1-3H3.
What are the key properties of 4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one?
4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one has a molecular weight of 457.95 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-chloro-8-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-7-hydroxychromen-2-one is sourced from PubChem (CID 71755013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).