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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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).