5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

C21H29N7O — CID 3939641

IUPAC5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCCCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N(CCC)CCC)c(C#N)c21
InChIInChI=1S/C21H29N7O/c1-4-7-10-28-15(29)11-13-16-14(12-22)20(27(8-5-2)9-6-3)25-18(23)17(16)19(24)26-21(13)28/h4-11H2,1-3H3,(H2,23,25)(H2,24,26)
InChIKeyQCMAQDLLICUYJB-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.98
Rot. Bonds8

About 5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 3939641) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
PubChem CID3939641
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCCCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N(CCC)CCC)c(C#N)c21
InChIInChI=1S/C21H29N7O/c1-4-7-10-28-15(29)11-13-16-14(12-22)20(27(8-5-2)9-6-3)25-18(23)17(16)19(24)26-21(13)28/h4-11H2,1-3H3,(H2,23,25)(H2,24,26)
InChIKeyQCMAQDLLICUYJB-UHFFFAOYSA-N
XLogP2.98
TPSA125.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (CID 3939641) is 5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.
What is the SMILES notation for 5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is CCCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N(CCC)CCC)c(C#N)c21.
What is the InChIKey of 5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is QCMAQDLLICUYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-4-7-10-28-15(29)11-13-16-14(12-22)20(27(8-5-2)9-6-3)25-18(23)17(16)19(24)26-21(13)28/h4-11H2,1-3H3,(H2,23,25)(H2,24,26).
What are the key properties of 5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 395.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-3-butyl-8-(dipropylamino)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 3939641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).