7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine

C33H44N2O4 — CID 67918074

IUPAC7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(OCCCN3CCCCC(CN4CCc5cc(OC)c(OC)cc5CC4)C3)cccc2c1
InChIInChI=1S/C33H44N2O4/c1-36-29-11-12-30-28(20-29)9-6-10-31(30)39-19-7-16-34-15-5-4-8-25(23-34)24-35-17-13-26-21-32(37-2)33(38-3)22-27(26)14-18-35/h6,9-12,20-22,25H,4-5,7-8,13-19,23-24H2,1-3H3
InChIKeyREBULQKFSRFVMR-UHFFFAOYSA-N
MW532.73 g/mol
LogP5.84
Rot. Bonds10

About 7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine

7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 67918074) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is 7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID67918074
Molecular FormulaC33H44N2O4
Molecular Weight532.73 g/mol
Exact Mass532.33
IUPAC Name7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1ccc2c(OCCCN3CCCCC(CN4CCc5cc(OC)c(OC)cc5CC4)C3)cccc2c1
InChIInChI=1S/C33H44N2O4/c1-36-29-11-12-30-28(20-29)9-6-10-31(30)39-19-7-16-34-15-5-4-8-25(23-34)24-35-17-13-26-21-32(37-2)33(38-3)22-27(26)14-18-35/h6,9-12,20-22,25H,4-5,7-8,13-19,23-24H2,1-3H3
InChIKeyREBULQKFSRFVMR-UHFFFAOYSA-N
XLogP5.84
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 139721998
6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 139722017
6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 139722056
7,8-dimethoxy-3-[[1-[3-(3-methylphenoxy)propyl]azepan-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918223
6,7-dimethyl-2-[[1-(4-naphthalen-1-yloxybutyl)azepan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 57152022
2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 14306726
6,7-dimethyl-2-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 57205242
6-[[1-(3-naphthalen-1-yloxypropyl)piperidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride
CID 139722039
1-[3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]azepan-1-yl]-3-(5,6-dimethoxynaphthalen-1-yl)propan-2-ol;dihydrochloride
CID 19804180
3-(chloromethyl)-1-(3-naphthalen-1-yloxypropyl)pyrrolidine
CID 57150141
6,7-dimethoxy-2-[1-[3-(4-methoxyphenoxy)propyl]piperidin-3-yl]-3,4-dihydroisoquinolin-1-one
CID 11113193
6,7-dimethoxy-2-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]-3,4-dihydro-1H-isoquinoline
CID 25156686

Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 67918074) is 7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is COc1ccc2c(OCCCN3CCCCC(CN4CCc5cc(OC)c(OC)cc5CC4)C3)cccc2c1.
What is the InChIKey of 7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is REBULQKFSRFVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O4/c1-36-29-11-12-30-28(20-29)9-6-10-31(30)39-19-7-16-34-15-5-4-8-25(23-34)24-35-17-13-26-21-32(37-2)33(38-3)22-27(26)14-18-35/h6,9-12,20-22,25H,4-5,7-8,13-19,23-24H2,1-3H3.
What are the key properties of 7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine?
7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 532.73 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azepan-3-yl]methyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 67918074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).