5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

C20H25N7O2 — CID 3920781

IUPAC5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCOCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCC(C)CC3)c(C#N)c21
InChIInChI=1S/C20H25N7O2/c1-11-3-5-26(6-4-11)19-13(10-21)15-12-9-14(28)27(7-8-29-2)20(12)25-18(23)16(15)17(22)24-19/h11H,3-9H2,1-2H3,(H2,22,24)(H2,23,25)
InChIKeyPFQIPCWSIBTPSX-UHFFFAOYSA-N
MW395.47 g/mol
LogP1.44
Rot. Bonds4

About 5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile

5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (PubChem CID 3920781) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.

Molecular Properties

Compound Name5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
PubChem CID3920781
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile
SMILESCOCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCC(C)CC3)c(C#N)c21
InChIInChI=1S/C20H25N7O2/c1-11-3-5-26(6-4-11)19-13(10-21)15-12-9-14(28)27(7-8-29-2)20(12)25-18(23)16(15)17(22)24-19/h11H,3-9H2,1-2H3,(H2,22,24)(H2,23,25)
InChIKeyPFQIPCWSIBTPSX-UHFFFAOYSA-N
XLogP1.44
TPSA134.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The IUPAC name of 5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile (CID 3920781) is 5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile.
What is the SMILES notation for 5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The canonical SMILES for 5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is COCCN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCC(C)CC3)c(C#N)c21.
What is the InChIKey of 5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
The InChIKey is PFQIPCWSIBTPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-11-3-5-26(6-4-11)19-13(10-21)15-12-9-14(28)27(7-8-29-2)20(12)25-18(23)16(15)17(22)24-19/h11H,3-9H2,1-2H3,(H2,22,24)(H2,23,25).
What are the key properties of 5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile?
5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile has a molecular weight of 395.47 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diamino-3-(2-methoxyethyl)-8-(4-methylpiperidin-1-yl)-2-oxo-1H-pyrrolo[2,3-c][2,7]naphthyridine-9-carbonitrile is sourced from PubChem (CID 3920781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).