3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

C22H36N6O — CID 4886637

IUPAC3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESCCN(CC)CCCNc1nc(NCC2CCCO2)c2c(c1C#N)CCN(C)C2
InChIInChI=1S/C22H36N6O/c1-4-28(5-2)11-7-10-24-21-19(14-23)18-9-12-27(3)16-20(18)22(26-21)25-15-17-8-6-13-29-17/h17H,4-13,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyCQFGRUWAYCMPEM-UHFFFAOYSA-N
MW400.57 g/mol
LogP2.68
Rot. Bonds10

About 3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (PubChem CID 4886637) has the molecular formula C22H36N6O and a molecular weight of 400.57 g/mol. Its IUPAC name is 3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
PubChem CID4886637
Molecular FormulaC22H36N6O
Molecular Weight400.57 g/mol
Exact Mass400.30
IUPAC Name3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESCCN(CC)CCCNc1nc(NCC2CCCO2)c2c(c1C#N)CCN(C)C2
InChIInChI=1S/C22H36N6O/c1-4-28(5-2)11-7-10-24-21-19(14-23)18-9-12-27(3)16-20(18)22(26-21)25-15-17-8-6-13-29-17/h17H,4-13,15-16H2,1-3H3,(H2,24,25,26)
InChIKeyCQFGRUWAYCMPEM-UHFFFAOYSA-N
XLogP2.68
TPSA76.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The IUPAC name of 3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (CID 4886637) is 3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The canonical SMILES for 3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is CCN(CC)CCCNc1nc(NCC2CCCO2)c2c(c1C#N)CCN(C)C2.
What is the InChIKey of 3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The InChIKey is CQFGRUWAYCMPEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O/c1-4-28(5-2)11-7-10-24-21-19(14-23)18-9-12-27(3)16-20(18)22(26-21)25-15-17-8-6-13-29-17/h17H,4-13,15-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile has a molecular weight of 400.57 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)propylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is sourced from PubChem (CID 4886637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).