tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid

C39H44N8O5 — CID 175111905

IUPACtert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C(=O)NCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C39H44N8O5/c1-25(47(38(51)52)39(2,3)4)35(48)42-17-5-6-20-46-36(49)32(30-9-7-11-33-31(30)10-8-18-41-33)21-34(44-46)26-12-14-29(15-13-26)43-37(50)45-23-27-16-19-40-22-28(27)24-45/h7-16,18-19,22,25,32H,5-6,17,20-21,23-24H2,1-4H3,(H,42,48)(H,43,50)(H,51,52)
InChIKeyYFUPODRJMIJGPN-UHFFFAOYSA-N
MW704.83 g/mol
LogP5.96
Rot. Bonds10

About tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid

tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid (PubChem CID 175111905) has the molecular formula C39H44N8O5 and a molecular weight of 704.83 g/mol. Its IUPAC name is tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid
PubChem CID175111905
Molecular FormulaC39H44N8O5
Molecular Weight704.83 g/mol
Exact Mass704.34
IUPAC Nametert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid
SMILESCC(C(=O)NCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C39H44N8O5/c1-25(47(38(51)52)39(2,3)4)35(48)42-17-5-6-20-46-36(49)32(30-9-7-11-33-31(30)10-8-18-41-33)21-34(44-46)26-12-14-29(15-13-26)43-37(50)45-23-27-16-19-40-22-28(27)24-45/h7-16,18-19,22,25,32H,5-6,17,20-21,23-24H2,1-4H3,(H,42,48)(H,43,50)(H,51,52)
InChIKeyYFUPODRJMIJGPN-UHFFFAOYSA-N
XLogP5.96
TPSA160.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid (CID 175111905) is tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid is CC(C(=O)NCCCCN1N=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC(c2cccc3ncccc23)C1=O)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is YFUPODRJMIJGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N8O5/c1-25(47(38(51)52)39(2,3)4)35(48)42-17-5-6-20-46-36(49)32(30-9-7-11-33-31(30)10-8-18-41-33)21-34(44-46)26-12-14-29(15-13-26)43-37(50)45-23-27-16-19-40-22-28(27)24-45/h7-16,18-19,22,25,32H,5-6,17,20-21,23-24H2,1-4H3,(H,42,48)(H,43,50)(H,51,52).
What are the key properties of tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid?
tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 704.83 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-[3-[4-(1,3-dihydropyrrolo[3,4-c]pyridine-2-carbonylamino)phenyl]-6-oxo-5-quinolin-5-yl-4,5-dihydropyridazin-1-yl]butylamino]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 175111905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).