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

C25H30N6O6 — CID 67633865

IUPAC2-[(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
SMILES[H]/N=C(\N)N1CCc2ccc(OC(C(=O)O)c3ccc(OC4CN=C(NC(=O)OCC)NC4)cc3)cc2C1
InChIInChI=1S/C25H30N6O6/c1-2-35-25(34)30-24-28-12-20(13-29-24)36-18-6-4-16(5-7-18)21(22(32)33)37-19-8-3-15-9-10-31(23(26)27)14-17(15)11-19/h3-8,11,20-21H,2,9-10,12-14H2,1H3,(H3,26,27)(H,32,33)(H2,28,29,30,34)
InChIKeyCTVFSGOBZMOAGT-UHFFFAOYSA-N
MW510.55 g/mol
LogP1.60
Rot. Bonds7

About 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

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 (PubChem CID 67633865) has the molecular formula C25H30N6O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID67633865
Molecular FormulaC25H30N6O6
Molecular Weight510.55 g/mol
Exact Mass510.22
IUPAC Name2-[(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
SMILES[H]/N=C(\N)N1CCc2ccc(OC(C(=O)O)c3ccc(OC4CN=C(NC(=O)OCC)NC4)cc3)cc2C1
InChIInChI=1S/C25H30N6O6/c1-2-35-25(34)30-24-28-12-20(13-29-24)36-18-6-4-16(5-7-18)21(22(32)33)37-19-8-3-15-9-10-31(23(26)27)14-17(15)11-19/h3-8,11,20-21H,2,9-10,12-14H2,1H3,(H3,26,27)(H,32,33)(H2,28,29,30,34)
InChIKeyCTVFSGOBZMOAGT-UHFFFAOYSA-N
XLogP1.60
TPSA171.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-2-[4-[[2-(ethoxycarbonylamino)-1,4,5,6-tetrahydropyrimidin-5-yl]oxy]phenyl]acetic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N)N1CCc2ccc(OC(C(=O)O)c3ccc(OC4CN=C(NC(=O)OCC)NC4)cc3)cc2C1.
What is the InChIKey of 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?
The InChIKey is CTVFSGOBZMOAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O6/c1-2-35-25(34)30-24-28-12-20(13-29-24)36-18-6-4-16(5-7-18)21(22(32)33)37-19-8-3-15-9-10-31(23(26)27)14-17(15)11-19/h3-8,11,20-21H,2,9-10,12-14H2,1H3,(H3,26,27)(H,32,33)(H2,28,29,30,34).
What are the key properties of 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?
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 has a molecular weight of 510.55 g/mol, XLogP of 1.60, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67633865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).