6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride

C23H38Cl3N3O4 — CID 19804148

IUPAC6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride
SMILESCOc1cc2c(cc1OC)CN(CC1CCCN(Cc3ccncc3)C1)CC2.Cl.Cl.Cl.O.O
InChIInChI=1S/C23H31N3O2.3ClH.2H2O/c1-27-22-12-20-7-11-26(17-21(20)13-23(22)28-2)16-19-4-3-10-25(15-19)14-18-5-8-24-9-6-18;;;;;/h5-6,8-9,12-13,19H,3-4,7,10-11,14-17H2,1-2H3;3*1H;2*1H2
InChIKeyJANPAVURHJZPTH-UHFFFAOYSA-N
MW526.93 g/mol
LogP2.99
Rot. Bonds6

About 6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride

6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride (PubChem CID 19804148) has the molecular formula C23H38Cl3N3O4 and a molecular weight of 526.93 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride
PubChem CID19804148
Molecular FormulaC23H38Cl3N3O4
Molecular Weight526.93 g/mol
Exact Mass525.19
IUPAC Name6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride
SMILESCOc1cc2c(cc1OC)CN(CC1CCCN(Cc3ccncc3)C1)CC2.Cl.Cl.Cl.O.O
InChIInChI=1S/C23H31N3O2.3ClH.2H2O/c1-27-22-12-20-7-11-26(17-21(20)13-23(22)28-2)16-19-4-3-10-25(15-19)14-18-5-8-24-9-6-18;;;;;/h5-6,8-9,12-13,19H,3-4,7,10-11,14-17H2,1-2H3;3*1H;2*1H2
InChIKeyJANPAVURHJZPTH-UHFFFAOYSA-N
XLogP2.99
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.93
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethoxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 10863641
4-[[(3R)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyridine
CID 95727874
2-methoxy-N-[[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 95222271
1-[[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]pyrrolidin-2-one
CID 125002978
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]aniline
CID 10334860
4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 4901222
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
4-[(3-methoxypiperidin-1-yl)methyl]pyridine
CID 131702809
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
3,5-dimethoxy-N-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 45226416
4-[[3-(2-bromoethyl)piperidin-1-yl]methyl]pyridine
CID 80690340
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-methyl-3-pyridin-4-ylpropan-1-amine
CID 19897622

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride?
The IUPAC name of 6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride (CID 19804148) is 6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride.
What is the SMILES notation for 6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride?
The canonical SMILES for 6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride is COc1cc2c(cc1OC)CN(CC1CCCN(Cc3ccncc3)C1)CC2.Cl.Cl.Cl.O.O.
What is the InChIKey of 6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride?
The InChIKey is JANPAVURHJZPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2.3ClH.2H2O/c1-27-22-12-20-7-11-26(17-21(20)13-23(22)28-2)16-19-4-3-10-25(15-19)14-18-5-8-24-9-6-18;;;;;/h5-6,8-9,12-13,19H,3-4,7,10-11,14-17H2,1-2H3;3*1H;2*1H2.
What are the key properties of 6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride?
6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride has a molecular weight of 526.93 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[[1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]-3,4-dihydro-1H-isoquinoline;dihydrate;trihydrochloride is sourced from PubChem (CID 19804148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).