4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride

C23H31Cl2N5O3 — CID 11271916

IUPAC4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccnc(C)c4)CC3)cc2C1
InChIInChI=1S/C23H29N5O3.2ClH/c1-16-12-19(4-8-26-16)27-10-6-23(7-11-27,21(29)30)15-31-20-3-2-17-5-9-28(22(24)25)14-18(17)13-20;;/h2-4,8,12-13H,5-7,9-11,14-15H2,1H3,(H3,24,25)(H,29,30);2*1H
InChIKeyPQUJWENQHCYLQU-UHFFFAOYSA-N
MW496.44 g/mol
LogP3.24
Rot. Bonds5

About 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride

4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride (PubChem CID 11271916) has the molecular formula C23H31Cl2N5O3 and a molecular weight of 496.44 g/mol. Its IUPAC name is 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride
PubChem CID11271916
Molecular FormulaC23H31Cl2N5O3
Molecular Weight496.44 g/mol
Exact Mass495.18
IUPAC Name4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccnc(C)c4)CC3)cc2C1
InChIInChI=1S/C23H29N5O3.2ClH/c1-16-12-19(4-8-26-16)27-10-6-23(7-11-27,21(29)30)15-31-20-3-2-17-5-9-28(22(24)25)14-18(17)13-20;;/h2-4,8,12-13H,5-7,9-11,14-15H2,1H3,(H3,24,25)(H,29,30);2*1H
InChIKeyPQUJWENQHCYLQU-UHFFFAOYSA-N
XLogP3.24
TPSA115.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride?
The IUPAC name of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride (CID 11271916) is 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3(C(=O)O)CCN(c4ccnc(C)c4)CC3)cc2C1.
What is the InChIKey of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride?
The InChIKey is PQUJWENQHCYLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3.2ClH/c1-16-12-19(4-8-26-16)27-10-6-23(7-11-27,21(29)30)15-31-20-3-2-17-5-9-28(22(24)25)14-18(17)13-20;;/h2-4,8,12-13H,5-7,9-11,14-15H2,1H3,(H3,24,25)(H,29,30);2*1H.
What are the key properties of 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride?
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride has a molecular weight of 496.44 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2-methyl-4-pyridinyl)piperidine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 11271916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).