2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid

C20H16Cl2N4O4 — CID 71001637

IUPAC2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2
InChIInChI=1S/C20H16Cl2N4O4/c21-14-5-12-9-26(20(30)10-1-2-11-7-24-25-15(11)6-10)4-3-13(12)18(22)17(14)19(29)23-8-16(27)28/h1-2,5-7H,3-4,8-9H2,(H,23,29)(H,24,25)(H,27,28)
InChIKeyHMTAJEGGOSKWHU-UHFFFAOYSA-N
MW447.28 g/mol
LogP2.88
Rot. Bonds4

About 2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid

2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid (PubChem CID 71001637) has the molecular formula C20H16Cl2N4O4 and a molecular weight of 447.28 g/mol. Its IUPAC name is 2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid
PubChem CID71001637
Molecular FormulaC20H16Cl2N4O4
Molecular Weight447.28 g/mol
Exact Mass446.05
IUPAC Name2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2
InChIInChI=1S/C20H16Cl2N4O4/c21-14-5-12-9-26(20(30)10-1-2-11-7-24-25-15(11)6-10)4-3-13(12)18(22)17(14)19(29)23-8-16(27)28/h1-2,5-7H,3-4,8-9H2,(H,23,29)(H,24,25)(H,27,28)
InChIKeyHMTAJEGGOSKWHU-UHFFFAOYSA-N
XLogP2.88
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.28
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid (CID 71001637) is 2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1ccc3cn[nH]c3c1)C2.
What is the InChIKey of 2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid?
The InChIKey is HMTAJEGGOSKWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N4O4/c21-14-5-12-9-26(20(30)10-1-2-11-7-24-25-15(11)6-10)4-3-13(12)18(22)17(14)19(29)23-8-16(27)28/h1-2,5-7H,3-4,8-9H2,(H,23,29)(H,24,25)(H,27,28).
What are the key properties of 2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid?
2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid has a molecular weight of 447.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,7-dichloro-2-(1H-indazole-6-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 71001637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).