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

C22H19Cl2N3O5 — CID 143797627

IUPAC(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O
InChIInChI=1S/C22H19Cl2N3O5/c1-2-15(22(30)31)26-19(28)17-14(23)8-12-10-27(7-5-13(12)18(17)24)21(29)16-9-11-4-3-6-25-20(11)32-16/h3-4,6,8-9,15H,2,5,7,10H2,1H3,(H,26,28)(H,30,31)/t15-/m0/s1
InChIKeyVNECFGDBXDKMRN-HNNXBMFYSA-N
MW476.32 g/mol
LogP3.93
Rot. Bonds5

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

(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid (PubChem CID 143797627) has the molecular formula C22H19Cl2N3O5 and a molecular weight of 476.32 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]butanoic 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]butanoic acid
PubChem CID143797627
Molecular FormulaC22H19Cl2N3O5
Molecular Weight476.32 g/mol
Exact Mass475.07
IUPAC Name(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1c(Cl)cc2c(c1Cl)CCN(C(=O)c1cc3cccnc3o1)C2)C(=O)O
InChIInChI=1S/C22H19Cl2N3O5/c1-2-15(22(30)31)26-19(28)17-14(23)8-12-10-27(7-5-13(12)18(17)24)21(29)16-9-11-4-3-6-25-20(11)32-16/h3-4,6,8-9,15H,2,5,7,10H2,1H3,(H,26,28)(H,30,31)/t15-/m0/s1
InChIKeyVNECFGDBXDKMRN-HNNXBMFYSA-N
XLogP3.93
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 53.93
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]butanoic acid with MolForge

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Related Compounds

(S)-2-(2-(benzofuran-2-carbonyl)-5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carboxamido)-3-(1-isopropyl-1H-1,2,3-triazol-4-yl)propanoic acid
CID 53317934
2-[(2,4-Dichlorobenzoyl)-[[5-(4-pyridyl)-2-furyl]methyl]amino]-3-phenyl-propanoic acid
CID 16077579
(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 11965032
4-[[2-(Pyridin-4-ylmethylcarbamoyl)furo[2,3-b]pyridin-5-yl]methyl]benzoic acid
CID 22320660
(2S)-2-[[5,7-dichloro-2-[(E)-3-(furan-2-yl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(1-methylsulfonylindol-3-yl)propanoic acid
CID 57739814
(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid
CID 58770288
(2S)-2-[(2,4-dichlorobenzoyl)-[(5-pyridin-4-ylfuran-2-yl)methyl]amino]-3-phenylpropanoic acid
CID 59121698
3-(4-chlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-2-benzofuran-1-carboxamide
CID 67905346
3-(4-chlorophenyl)-5-methyl-N-(pyridin-4-ylmethyl)-2-benzofuran-1-carboxamide
CID 67905520
(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(3S)-3-hydroxypyrrolidin-1-yl]methylamino]propanoic acid
CID 68296161
(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[hydrazinyl-[(3S)-3-hydroxypyrrolidin-1-yl]methylidene]amino]propanoic acid
CID 70647014
(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

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]butanoic 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]butanoic acid (CID 143797627) is (2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic 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]butanoic 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]butanoic acid is CC[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]butanoic acid?
The InChIKey is VNECFGDBXDKMRN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O5/c1-2-15(22(30)31)26-19(28)17-14(23)8-12-10-27(7-5-13(12)18(17)24)21(29)16-9-11-4-3-6-25-20(11)32-16/h3-4,6,8-9,15H,2,5,7,10H2,1H3,(H,26,28)(H,30,31)/t15-/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]butanoic acid?
(2S)-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]butanoic acid has a molecular weight of 476.32 g/mol, XLogP of 3.93, 5 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]butanoic acid is sourced from PubChem (CID 143797627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).