(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

C21H17Cl2N3O5 — CID 71022414

IUPAC(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O
InChIInChI=1S/C21H17Cl2N3O5/c1-10(21(29)30)25-18(27)16-14(22)7-12-9-26(6-4-13(12)17(16)23)20(28)15-8-11-3-2-5-24-19(11)31-15/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,25,27)(H,29,30)/t10-/m0/s1
InChIKeyUFDPSXSOSXSUIN-JTQLQIEISA-N
MW462.29 g/mol
LogP3.54
Rot. Bonds4

About (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid

(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (PubChem CID 71022414) has the molecular formula C21H17Cl2N3O5 and a molecular weight of 462.29 g/mol. Its IUPAC name is (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
PubChem CID71022414
Molecular FormulaC21H17Cl2N3O5
Molecular Weight462.29 g/mol
Exact Mass461.05
IUPAC Name(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O
InChIInChI=1S/C21H17Cl2N3O5/c1-10(21(29)30)25-18(27)16-14(22)7-12-9-26(6-4-13(12)17(16)23)20(28)15-8-11-3-2-5-24-19(11)31-15/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,25,27)(H,29,30)/t10-/m0/s1
InChIKeyUFDPSXSOSXSUIN-JTQLQIEISA-N
XLogP3.54
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.29
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

CID 53317934
CID 53317934
CID 16077579
CID 16077579
CID 11965032
CID 11965032
CID 22320660
CID 22320660
CID 57739814
CID 57739814
CID 58770288
CID 58770288
CID 59121698
CID 59121698
CID 67905346
CID 67905346
CID 67905520
CID 67905520
CID 68296161
CID 68296161
CID 70647014
CID 70647014
CID 71022428
CID 71022428

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid (CID 71022414) is (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O.
What is the InChIKey of (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
The InChIKey is UFDPSXSOSXSUIN-JTQLQIEISA-N. The full InChI is InChI=1S/C21H17Cl2N3O5/c1-10(21(29)30)25-18(27)16-14(22)7-12-9-26(6-4-13(12)17(16)23)20(28)15-8-11-3-2-5-24-19(11)31-15/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,25,27)(H,29,30)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid?
(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid has a molecular weight of 462.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71022414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).