ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate

C26H34N6O5 — CID 139812254

IUPACethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate
SMILES[H]/N=C(\N)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(/C(N)=N/[H])CC4)C(=O)OCC)cc2O)CC1
InChIInChI=1S/C26H34N6O5/c1-2-35-24(34)23(37-20-5-3-16-7-10-32(26(29)30)15-18(16)13-20)17-4-6-22(21(33)14-17)36-19-8-11-31(12-9-19)25(27)28/h3-6,13-14,19,23,33H,2,7-12,15H2,1H3,(H3,27,28)(H3,29,30)
InChIKeyMNFZBDGWSYEVIT-UHFFFAOYSA-N
MW510.60 g/mol
LogP2.06
Rot. Bonds7

About ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate

ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate (PubChem CID 139812254) has the molecular formula C26H34N6O5 and a molecular weight of 510.60 g/mol. Its IUPAC name is ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate
PubChem CID139812254
Molecular FormulaC26H34N6O5
Molecular Weight510.60 g/mol
Exact Mass510.26
IUPAC Nameethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate
SMILES[H]/N=C(\N)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(/C(N)=N/[H])CC4)C(=O)OCC)cc2O)CC1
InChIInChI=1S/C26H34N6O5/c1-2-35-24(34)23(37-20-5-3-16-7-10-32(26(29)30)15-18(16)13-20)17-4-6-22(21(33)14-17)36-19-8-11-31(12-9-19)25(27)28/h3-6,13-14,19,23,33H,2,7-12,15H2,1H3,(H3,27,28)(H3,29,30)
InChIKeyMNFZBDGWSYEVIT-UHFFFAOYSA-N
XLogP2.06
TPSA171.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate?
The IUPAC name of ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate (CID 139812254) is ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate?
The canonical SMILES for ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate is [H]/N=C(\N)N1CCC(Oc2ccc(C(Oc3ccc4c(c3)CN(/C(N)=N/[H])CC4)C(=O)OCC)cc2O)CC1.
What is the InChIKey of ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate?
The InChIKey is MNFZBDGWSYEVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O5/c1-2-35-24(34)23(37-20-5-3-16-7-10-32(26(29)30)15-18(16)13-20)17-4-6-22(21(33)14-17)36-19-8-11-31(12-9-19)25(27)28/h3-6,13-14,19,23,33H,2,7-12,15H2,1H3,(H3,27,28)(H3,29,30).
What are the key properties of ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate?
ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate has a molecular weight of 510.60 g/mol, XLogP of 2.06, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate is sourced from PubChem (CID 139812254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).