4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid

C24H28N4O5 — CID 123967153

IUPAC4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid
SMILES[H]/N=C(\N)N1CCc2ccc(COC(=O)c3ccc(OC4CCN(C(=O)O)CC4)cc3)cc2C1
InChIInChI=1S/C24H28N4O5/c25-23(26)28-10-7-17-2-1-16(13-19(17)14-28)15-32-22(29)18-3-5-20(6-4-18)33-21-8-11-27(12-9-21)24(30)31/h1-6,13,21H,7-12,14-15H2,(H3,25,26)(H,30,31)
InChIKeySAZRRUXPENFJPC-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.82
Rot. Bonds5

About 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid

4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid (PubChem CID 123967153) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid
PubChem CID123967153
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid
SMILES[H]/N=C(\N)N1CCc2ccc(COC(=O)c3ccc(OC4CCN(C(=O)O)CC4)cc3)cc2C1
InChIInChI=1S/C24H28N4O5/c25-23(26)28-10-7-17-2-1-16(13-19(17)14-28)15-32-22(29)18-3-5-20(6-4-18)33-21-8-11-27(12-9-21)24(30)31/h1-6,13,21H,7-12,14-15H2,(H3,25,26)(H,30,31)
InChIKeySAZRRUXPENFJPC-UHFFFAOYSA-N
XLogP2.82
TPSA129.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.82
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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Related Compounds

benzyl 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxycarbonyl]phenoxy]piperidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 67107855
7-[benzyl-[4-[1-(4-methoxybenzenecarboximidoyl)piperidin-4-yl]oxyphenyl]sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 67589370
2-(1-amino-1-imino-3-oxo-3-phenylmethoxypropan-2-yl)oxyethyl 4-(1-carbamimidoylpiperidin-4-yl)oxybenzoate
CID 140522737
N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfonyl-4-methoxybenzamide
CID 54538427
prop-2-enyl 3-[4-[1-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-ethoxy-2-oxoethyl]phenoxy]pyrrolidine-1-carboxylate
CID 100932702
ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate
CID 139812232
ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-(1-propanimidoylpiperidin-4-yl)oxyphenyl]sulfonylamino]acetate
CID 54078138
ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate
CID 139812254
2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid
CID 67620014
2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)-[4-[1-(cyclopropyliminomethyl)piperidin-4-yl]oxyphenyl]sulfonylsulfamoyl]acetic acid
CID 54520370
2-[4-carbamimidoyl-2-[2-[4-(1-carbamimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11649002
ethyl 4-(1-methylpiperidin-4-yl)oxybenzoate
CID 162773529

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid (CID 123967153) is 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid is [H]/N=C(\N)N1CCc2ccc(COC(=O)c3ccc(OC4CCN(C(=O)O)CC4)cc3)cc2C1.
What is the InChIKey of 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid?
The InChIKey is SAZRRUXPENFJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c25-23(26)28-10-7-17-2-1-16(13-19(17)14-28)15-32-22(29)18-3-5-20(6-4-18)33-21-8-11-27(12-9-21)24(30)31/h1-6,13,21H,7-12,14-15H2,(H3,25,26)(H,30,31).
What are the key properties of 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid?
4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid has a molecular weight of 452.51 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)methoxycarbonyl]phenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 123967153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).