ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate

C24H27N5O4 — CID 139812274

IUPACethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate
SMILES[H]/N=C(\N)N1CCc2ccc(OC(C(=O)OCC)c3ccc(OCc4cnc[nH]4)cc3)cc2C1
InChIInChI=1S/C24H27N5O4/c1-2-31-23(30)22(17-4-6-20(7-5-17)32-14-19-12-27-15-28-19)33-21-8-3-16-9-10-29(24(25)26)13-18(16)11-21/h3-8,11-12,15,22H,2,9-10,13-14H2,1H3,(H3,25,26)(H,27,28)
InChIKeyZSYSFTFIEUMPBY-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.92
Rot. Bonds8

About ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate

ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate (PubChem CID 139812274) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate
PubChem CID139812274
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC Nameethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate
SMILES[H]/N=C(\N)N1CCc2ccc(OC(C(=O)OCC)c3ccc(OCc4cnc[nH]4)cc3)cc2C1
InChIInChI=1S/C24H27N5O4/c1-2-31-23(30)22(17-4-6-20(7-5-17)32-14-19-12-27-15-28-19)33-21-8-3-16-9-10-29(24(25)26)13-18(16)11-21/h3-8,11-12,15,22H,2,9-10,13-14H2,1H3,(H3,25,26)(H,27,28)
InChIKeyZSYSFTFIEUMPBY-UHFFFAOYSA-N
XLogP2.92
TPSA126.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
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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Related Compounds

ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate
CID 139812290
ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxy-3-hydroxyphenyl]acetate
CID 139812254
ethyl 2-[(2-carbamimidoyl-7-methoxy-3,4-dihydro-1H-isoquinolin-6-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate
CID 139812232
2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]acetic acid
CID 67633865
ethyl 2-[(4-carbamimidoyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)oxy]-2-[4-(1-carbamimidoylpiperidin-4-yl)oxyphenyl]acetate
CID 139812307
7-(2-imino-1-piperidin-4-ylheptoxy)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
CID 87954596
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
4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-(2,6-dimethyl-4-pyridinyl)piperidine-4-carboxylic acid
CID 18536315
7-[[1-(5-methyl-2-pyridinyl)piperidin-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 20585859
tert-butyl 7-[2-ethoxy-2-oxo-1-[4-[(3S)-1-prop-2-enoxycarbonylpyrrolidin-3-yl]oxyphenyl]ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 10555247
7-[2-(4-methyl-1-pyridin-4-ylpiperidin-4-yl)ethoxy]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;dihydrochloride
CID 160935567
2-[(2-carbamimidoyl-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetic acid
CID 67620014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate (CID 139812274) is ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate is [H]/N=C(\N)N1CCc2ccc(OC(C(=O)OCC)c3ccc(OCc4cnc[nH]4)cc3)cc2C1.
What is the InChIKey of ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate?
The InChIKey is ZSYSFTFIEUMPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-2-31-23(30)22(17-4-6-20(7-5-17)32-14-19-12-27-15-28-19)33-21-8-3-16-9-10-29(24(25)26)13-18(16)11-21/h3-8,11-12,15,22H,2,9-10,13-14H2,1H3,(H3,25,26)(H,27,28).
What are the key properties of ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate?
ethyl 2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-(1H-imidazol-5-ylmethoxy)phenyl]acetate has a molecular weight of 449.51 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-(1H-imidazol-5-ylmethoxy)phenyl]acetate is sourced from PubChem (CID 139812274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).