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

C19H29N5O3 — CID 4891837

IUPAC3-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESCN1CCc2c(C#N)c(NCCOCCO)nc(NCC3CCCO3)c2C1
InChIInChI=1S/C19H29N5O3/c1-24-6-4-15-16(11-20)18(21-5-9-26-10-7-25)23-19(17(15)13-24)22-12-14-3-2-8-27-14/h14,25H,2-10,12-13H2,1H3,(H2,21,22,23)
InChIKeyJQWUNXJRAACGRY-UHFFFAOYSA-N
MW375.47 g/mol
LogP0.95
Rot. Bonds9

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

3-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (PubChem CID 4891837) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
PubChem CID4891837
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC Name3-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
SMILESCN1CCc2c(C#N)c(NCCOCCO)nc(NCC3CCCO3)c2C1
InChIInChI=1S/C19H29N5O3/c1-24-6-4-15-16(11-20)18(21-5-9-26-10-7-25)23-19(17(15)13-24)22-12-14-3-2-8-27-14/h14,25H,2-10,12-13H2,1H3,(H2,21,22,23)
InChIKeyJQWUNXJRAACGRY-UHFFFAOYSA-N
XLogP0.95
TPSA102.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The IUPAC name of 3-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (CID 4891837) is 3-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The canonical SMILES for 3-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is CN1CCc2c(C#N)c(NCCOCCO)nc(NCC3CCCO3)c2C1.
What is the InChIKey of 3-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
The InChIKey is JQWUNXJRAACGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-24-6-4-15-16(11-20)18(21-5-9-26-10-7-25)23-19(17(15)13-24)22-12-14-3-2-8-27-14/h14,25H,2-10,12-13H2,1H3,(H2,21,22,23).
What are the key properties of 3-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?
3-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile has a molecular weight of 375.47 g/mol, XLogP of 0.95, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-hydroxyethoxy)ethylamino]-7-methyl-1-(oxolan-2-ylmethylamino)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is sourced from PubChem (CID 4891837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).