(4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

C18H30N2O3+2 — CID 9169983

IUPAC(4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(c(OC)c1OC)[C@@H]([NH+]1CCCCCC1)C[NH2+]C2
InChIInChI=1S/C18H28N2O3/c1-21-15-10-13-11-19-12-14(20-8-6-4-5-7-9-20)16(13)18(23-3)17(15)22-2/h10,14,19H,4-9,11-12H2,1-3H3/p+2/t14-/m0/s1
InChIKeyPSTPZQILYKVWMY-AWEZNQCLSA-P
MW322.45 g/mol
LogP0.29
Rot. Bonds4

About (4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium

(4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 9169983) has the molecular formula C18H30N2O3+2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID9169983
Molecular FormulaC18H30N2O3+2
Molecular Weight322.45 g/mol
Exact Mass322.22
IUPAC Name(4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1cc2c(c(OC)c1OC)[C@@H]([NH+]1CCCCCC1)C[NH2+]C2
InChIInChI=1S/C18H28N2O3/c1-21-15-10-13-11-19-12-14(20-8-6-4-5-7-9-20)16(13)18(23-3)17(15)22-2/h10,14,19H,4-9,11-12H2,1-3H3/p+2/t14-/m0/s1
InChIKeyPSTPZQILYKVWMY-AWEZNQCLSA-P
XLogP0.29
TPSA48.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

(4R)-5,6,7-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169974
(4S)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169966
(4R)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169968
(4S)-6,7,8-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9170031
(4R)-4-(azepan-1-ium-1-yl)-5-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169208
(4S)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169906
(4R)-5,8-dimethoxy-4-piperidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169908
(4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169427
(4R)-4-(4-ethylpiperazine-1,4-diium-1-yl)-6,7,8-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9170025
(4S)-7-methoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169412
4,5,6-trimethoxy-N,N-dimethyl-2,3-dihydro-1-benzofuran-3-amine
CID 86192222
(4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169599

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 9169983) is (4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1cc2c(c(OC)c1OC)[C@@H]([NH+]1CCCCCC1)C[NH2+]C2.
What is the InChIKey of (4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is PSTPZQILYKVWMY-AWEZNQCLSA-P. The full InChI is InChI=1S/C18H28N2O3/c1-21-15-10-13-11-19-12-14(20-8-6-4-5-7-9-20)16(13)18(23-3)17(15)22-2/h10,14,19H,4-9,11-12H2,1-3H3/p+2/t14-/m0/s1.
What are the key properties of (4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium?
(4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 322.45 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(azepan-1-ium-1-yl)-5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 9169983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).