2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid

C26H33N5O5 — CID 67620014

IUPAC2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid
SMILES[H]/N=C(\C)N1CCC(Oc2ccc(C(Oc3cc4c(cc3OC)CCN(/C(N)=N/[H])C4)C(=O)O)cc2)CC1
InChIInChI=1S/C26H33N5O5/c1-16(27)30-11-8-21(9-12-30)35-20-5-3-17(4-6-20)24(25(32)33)36-23-14-19-15-31(26(28)29)10-7-18(19)13-22(23)34-2/h3-6,13-14,21,24,27H,7-12,15H2,1-2H3,(H3,28,29)(H,32,33)/b27-16+
InChIKeyUWNHAIFEWMPPTA-JVWAILMASA-N
MW495.58 g/mol
LogP2.99
Rot. Bonds7

About 2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid

2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid (PubChem CID 67620014) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid
PubChem CID67620014
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Name2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid
SMILES[H]/N=C(\C)N1CCC(Oc2ccc(C(Oc3cc4c(cc3OC)CCN(/C(N)=N/[H])C4)C(=O)O)cc2)CC1
InChIInChI=1S/C26H33N5O5/c1-16(27)30-11-8-21(9-12-30)35-20-5-3-17(4-6-20)24(25(32)33)36-23-14-19-15-31(26(28)29)10-7-18(19)13-22(23)34-2/h3-6,13-14,21,24,27H,7-12,15H2,1-2H3,(H3,28,29)(H,32,33)/b27-16+
InChIKeyUWNHAIFEWMPPTA-JVWAILMASA-N
XLogP2.99
TPSA145.19 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.99
H-Bond Donors ≤ 54
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 2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid?
The IUPAC name of 2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid (CID 67620014) is 2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid.
What is the SMILES notation for 2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid?
The canonical SMILES for 2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid is [H]/N=C(\C)N1CCC(Oc2ccc(C(Oc3cc4c(cc3OC)CCN(/C(N)=N/[H])C4)C(=O)O)cc2)CC1.
What is the InChIKey of 2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid?
The InChIKey is UWNHAIFEWMPPTA-JVWAILMASA-N. The full InChI is InChI=1S/C26H33N5O5/c1-16(27)30-11-8-21(9-12-30)35-20-5-3-17(4-6-20)24(25(32)33)36-23-14-19-15-31(26(28)29)10-7-18(19)13-22(23)34-2/h3-6,13-14,21,24,27H,7-12,15H2,1-2H3,(H3,28,29)(H,32,33)/b27-16+.
What are the key properties of 2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid?
2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid has a molecular weight of 495.58 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid is sourced from PubChem (CID 67620014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).