(4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium

C14H22N2O+2 — CID 9169427

IUPAC(4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1ccc2c(c1)C[NH2+]C[C@H]2[NH+]1CCCC1
InChIInChI=1S/C14H20N2O/c1-17-12-4-5-13-11(8-12)9-15-10-14(13)16-6-2-3-7-16/h4-5,8,14-15H,2-3,6-7,9-10H2,1H3/p+2/t14-/m1/s1
InChIKeyNYWDZOLPBYMMQK-CQSZACIVSA-P
MW234.34 g/mol
LogP-0.51
Rot. Bonds2

About (4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium

(4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 9169427) has the molecular formula C14H22N2O+2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID9169427
Molecular FormulaC14H22N2O+2
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name(4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCOc1ccc2c(c1)C[NH2+]C[C@H]2[NH+]1CCCC1
InChIInChI=1S/C14H20N2O/c1-17-12-4-5-13-11(8-12)9-15-10-14(13)16-6-2-3-7-16/h4-5,8,14-15H,2-3,6-7,9-10H2,1H3/p+2/t14-/m1/s1
InChIKeyNYWDZOLPBYMMQK-CQSZACIVSA-P
XLogP-0.51
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Launch Full Analysis

Related Compounds

(4S)-7-methoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169412
(4S)-6-methoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169262
(4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169677
(4R)-5,6,7-trimethoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169974
(4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169599
[(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium
CID 9169359
(4S)-5,6,7-trimethoxy-4-(4-propylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169966
(1R,3R)-6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 96722646
6-methoxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 64687418
7-methoxy-2,3,4,4a,9,9a-hexahydro-1H-fluorene
CID 68524779
1-ethyl-5-methoxy-1,3-dihydroinden-2-one
CID 14640419
1-(4-iodophenyl)-7-methoxy-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 131988987

Frequently Asked Questions

What is the IUPAC name of (4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 9169427) is (4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium is COc1ccc2c(c1)C[NH2+]C[C@H]2[NH+]1CCCC1.
What is the InChIKey of (4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is NYWDZOLPBYMMQK-CQSZACIVSA-P. The full InChI is InChI=1S/C14H20N2O/c1-17-12-4-5-13-11(8-12)9-15-10-14(13)16-6-2-3-7-16/h4-5,8,14-15H,2-3,6-7,9-10H2,1H3/p+2/t14-/m1/s1.
What are the key properties of (4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium?
(4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 234.34 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 9169427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).