5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione

C21H25ClN6O3 — CID 118638461

IUPAC5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione
SMILESCC(C)N1CCC2C(CNCCNc3cc4[nH]ncc4c(Cl)n3)=CC(=O)C(O)=C2C1=O
InChIInChI=1S/C21H25ClN6O3/c1-11(2)28-6-3-13-12(7-16(29)19(30)18(13)21(28)31)9-23-4-5-24-17-8-15-14(10-25-27-15)20(22)26-17/h7-8,10-11,13,23,30H,3-6,9H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyUTRDBGQSJKYYQF-UHFFFAOYSA-N
MW444.92 g/mol
LogP2.19
Rot. Bonds7

About 5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione

5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione (PubChem CID 118638461) has the molecular formula C21H25ClN6O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is 5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione.

Molecular Properties

Compound Name5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione
PubChem CID118638461
Molecular FormulaC21H25ClN6O3
Molecular Weight444.92 g/mol
Exact Mass444.17
IUPAC Name5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione
SMILESCC(C)N1CCC2C(CNCCNc3cc4[nH]ncc4c(Cl)n3)=CC(=O)C(O)=C2C1=O
InChIInChI=1S/C21H25ClN6O3/c1-11(2)28-6-3-13-12(7-16(29)19(30)18(13)21(28)31)9-23-4-5-24-17-8-15-14(10-25-27-15)20(22)26-17/h7-8,10-11,13,23,30H,3-6,9H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyUTRDBGQSJKYYQF-UHFFFAOYSA-N
XLogP2.19
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione?
The IUPAC name of 5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione (CID 118638461) is 5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione.
What is the SMILES notation for 5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione?
The canonical SMILES for 5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione is CC(C)N1CCC2C(CNCCNc3cc4[nH]ncc4c(Cl)n3)=CC(=O)C(O)=C2C1=O.
What is the InChIKey of 5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione?
The InChIKey is UTRDBGQSJKYYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O3/c1-11(2)28-6-3-13-12(7-16(29)19(30)18(13)21(28)31)9-23-4-5-24-17-8-15-14(10-25-27-15)20(22)26-17/h7-8,10-11,13,23,30H,3-6,9H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione?
5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione has a molecular weight of 444.92 g/mol, XLogP of 2.19, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-chloro-1H-pyrazolo[4,3-c]pyridin-6-yl)amino]ethylamino]methyl]-8-hydroxy-2-propan-2-yl-4,4a-dihydro-3H-isoquinoline-1,7-dione is sourced from PubChem (CID 118638461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).