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

C26H37Cl2N5O3 — CID 11168659

IUPACethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccncc4CCC(=O)OCC)CC3)cc2C1
InChIInChI=1S/C26H35N5O3.2ClH/c1-2-33-25(32)6-4-21-16-29-11-7-24(21)30-12-8-19(9-13-30)18-34-23-5-3-20-10-14-31(26(27)28)17-22(20)15-23;;/h3,5,7,11,15-16,19H,2,4,6,8-10,12-14,17-18H2,1H3,(H3,27,28);2*1H
InChIKeyKMQMKOUILIMOFW-UHFFFAOYSA-N
MW538.52 g/mol
LogP3.97
Rot. Bonds8

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

ethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride (PubChem CID 11168659) has the molecular formula C26H37Cl2N5O3 and a molecular weight of 538.52 g/mol. Its IUPAC name is ethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride
PubChem CID11168659
Molecular FormulaC26H37Cl2N5O3
Molecular Weight538.52 g/mol
Exact Mass537.23
IUPAC Nameethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccncc4CCC(=O)OCC)CC3)cc2C1
InChIInChI=1S/C26H35N5O3.2ClH/c1-2-33-25(32)6-4-21-16-29-11-7-24(21)30-12-8-19(9-13-30)18-34-23-5-3-20-10-14-31(26(27)28)17-22(20)15-23;;/h3,5,7,11,15-16,19H,2,4,6,8-10,12-14,17-18H2,1H3,(H3,27,28);2*1H
InChIKeyKMQMKOUILIMOFW-UHFFFAOYSA-N
XLogP3.97
TPSA104.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 53.97
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 ethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride?
The IUPAC name of ethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride (CID 11168659) is ethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride.
What is the SMILES notation for ethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride?
The canonical SMILES for ethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride is Cl.Cl.[H]/N=C(\N)N1CCc2ccc(OCC3CCN(c4ccncc4CCC(=O)OCC)CC3)cc2C1.
What is the InChIKey of ethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride?
The InChIKey is KMQMKOUILIMOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3.2ClH/c1-2-33-25(32)6-4-21-16-29-11-7-24(21)30-12-8-19(9-13-30)18-34-23-5-3-20-10-14-31(26(27)28)17-22(20)15-23;;/h3,5,7,11,15-16,19H,2,4,6,8-10,12-14,17-18H2,1H3,(H3,27,28);2*1H.
What are the key properties of ethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride?
ethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride has a molecular weight of 538.52 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidin-1-yl]-3-pyridinyl]propanoate;dihydrochloride is sourced from PubChem (CID 11168659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).