ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate

C27H36N6O5 — CID 139812232

IUPACethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate
SMILES[H]/N=C(\N)N1CCC(Oc2ccc(C(Oc3cc4c(cc3OC)CN(/C(N)=N/[H])CC4)C(=O)OCC)cc2)CC1
InChIInChI=1S/C27H36N6O5/c1-3-36-25(34)24(17-4-6-20(7-5-17)37-21-9-12-32(13-10-21)26(28)29)38-23-14-18-8-11-33(27(30)31)16-19(18)15-22(23)35-2/h4-7,14-15,21,24H,3,8-13,16H2,1-2H3,(H3,28,29)(H3,30,31)
InChIKeyXXQWECWMRYSFAN-UHFFFAOYSA-N
MW524.62 g/mol
LogP2.37
Rot. Bonds8

About ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate

ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate (PubChem CID 139812232) has the molecular formula C27H36N6O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate
PubChem CID139812232
Molecular FormulaC27H36N6O5
Molecular Weight524.62 g/mol
Exact Mass524.27
IUPAC Nameethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate
SMILES[H]/N=C(\N)N1CCC(Oc2ccc(C(Oc3cc4c(cc3OC)CN(/C(N)=N/[H])CC4)C(=O)OCC)cc2)CC1
InChIInChI=1S/C27H36N6O5/c1-3-36-25(34)24(17-4-6-20(7-5-17)37-21-9-12-32(13-10-21)26(28)29)38-23-14-18-8-11-33(27(30)31)16-19(18)15-22(23)35-2/h4-7,14-15,21,24H,3,8-13,16H2,1-2H3,(H3,28,29)(H3,30,31)
InChIKeyXXQWECWMRYSFAN-UHFFFAOYSA-N
XLogP2.37
TPSA160.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 52.37
H-Bond Donors ≤ 54
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-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate?
The IUPAC name of ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate (CID 139812232) is ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate.
What is the SMILES notation for ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate?
The canonical SMILES for ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate is [H]/N=C(\N)N1CCC(Oc2ccc(C(Oc3cc4c(cc3OC)CN(/C(N)=N/[H])CC4)C(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate?
The InChIKey is XXQWECWMRYSFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O5/c1-3-36-25(34)24(17-4-6-20(7-5-17)37-21-9-12-32(13-10-21)26(28)29)38-23-14-18-8-11-33(27(30)31)16-19(18)15-22(23)35-2/h4-7,14-15,21,24H,3,8-13,16H2,1-2H3,(H3,28,29)(H3,30,31).
What are the key properties of ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate?
ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate has a molecular weight of 524.62 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate is sourced from PubChem (CID 139812232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).