methyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride

C23H31Cl2N5O3 — CID 11329440

IUPACmethyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccncc4C(=O)OC)CC3)cc2C1
InChIInChI=1S/C23H29N5O3.2ClH/c1-30-22(29)20-13-26-8-4-21(20)27-9-5-16(6-10-27)15-31-19-3-2-17-7-11-28(23(24)25)14-18(17)12-19;;/h2-4,8,12-13,16H,5-7,9-11,14-15H2,1H3,(H3,24,25);2*1H
InChIKeyPDNJEVSFZIYETH-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.26
Rot. Bonds5

About methyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride

methyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride (PubChem CID 11329440) has the molecular formula C23H31Cl2N5O3 and a molecular weight of 496.44 g/mol. Its IUPAC name is methyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride
PubChem CID11329440
Molecular FormulaC23H31Cl2N5O3
Molecular Weight496.44 g/mol
Exact Mass495.18
IUPAC Namemethyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccncc4C(=O)OC)CC3)cc2C1
InChIInChI=1S/C23H29N5O3.2ClH/c1-30-22(29)20-13-26-8-4-21(20)27-9-5-16(6-10-27)15-31-19-3-2-17-7-11-28(23(24)25)14-18(17)12-19;;/h2-4,8,12-13,16H,5-7,9-11,14-15H2,1H3,(H3,24,25);2*1H
InChIKeyPDNJEVSFZIYETH-UHFFFAOYSA-N
XLogP3.26
TPSA104.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride?
The IUPAC name of methyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride (CID 11329440) is methyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride.
What is the SMILES notation for methyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride?
The canonical SMILES for methyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccncc4C(=O)OC)CC3)cc2C1.
What is the InChIKey of methyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride?
The InChIKey is PDNJEVSFZIYETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3.2ClH/c1-30-22(29)20-13-26-8-4-21(20)27-9-5-16(6-10-27)15-31-19-3-2-17-7-11-28(23(24)25)14-18(17)12-19;;/h2-4,8,12-13,16H,5-7,9-11,14-15H2,1H3,(H3,24,25);2*1H.
What are the key properties of methyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride?
methyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride has a molecular weight of 496.44 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]pyridine-3-carboxylate;dihydrochloride is sourced from PubChem (CID 11329440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).