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

C24H33Cl2N5O3 — CID 11306788

IUPAC3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccncc4CCC(=O)O)CC3)cc2C1
InChIInChI=1S/C24H31N5O3.2ClH/c25-24(26)29-12-8-18-1-3-21(13-20(18)15-29)32-16-17-6-10-28(11-7-17)22-5-9-27-14-19(22)2-4-23(30)31;;/h1,3,5,9,13-14,17H,2,4,6-8,10-12,15-16H2,(H3,25,26)(H,30,31);2*1H
InChIKeyXSMQIGZOPCQFLS-UHFFFAOYSA-N
MW510.47 g/mol
LogP3.49
Rot. Bonds7

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

3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride (PubChem CID 11306788) has the molecular formula C24H33Cl2N5O3 and a molecular weight of 510.47 g/mol. Its IUPAC name is 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride.

Molecular Properties

Compound Name3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride
PubChem CID11306788
Molecular FormulaC24H33Cl2N5O3
Molecular Weight510.47 g/mol
Exact Mass509.20
IUPAC Name3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccncc4CCC(=O)O)CC3)cc2C1
InChIInChI=1S/C24H31N5O3.2ClH/c25-24(26)29-12-8-18-1-3-21(13-20(18)15-29)32-16-17-6-10-28(11-7-17)22-5-9-27-14-19(22)2-4-23(30)31;;/h1,3,5,9,13-14,17H,2,4,6-8,10-12,15-16H2,(H3,25,26)(H,30,31);2*1H
InChIKeyXSMQIGZOPCQFLS-UHFFFAOYSA-N
XLogP3.49
TPSA115.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 53.49
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 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride?
The IUPAC name of 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride (CID 11306788) is 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride.
What is the SMILES notation for 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride?
The canonical SMILES for 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccncc4CCC(=O)O)CC3)cc2C1.
What is the InChIKey of 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride?
The InChIKey is XSMQIGZOPCQFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3.2ClH/c25-24(26)29-12-8-18-1-3-21(13-20(18)15-29)32-16-17-6-10-28(11-7-17)22-5-9-27-14-19(22)2-4-23(30)31;;/h1,3,5,9,13-14,17H,2,4,6-8,10-12,15-16H2,(H3,25,26)(H,30,31);2*1H.
What are the key properties of 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride?
3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride has a molecular weight of 510.47 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoic acid;dihydrochloride is sourced from PubChem (CID 11306788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).