3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

C21H21ClN6O3 — CID 166474811

IUPAC3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
SMILESCOc1nc(OC2COC2)ccc1CN1CCc2c(NCC#N)nc(Cl)c(C#N)c2C1
InChIInChI=1S/C21H21ClN6O3/c1-29-21-13(2-3-18(26-21)31-14-11-30-12-14)9-28-7-4-15-17(10-28)16(8-24)19(22)27-20(15)25-6-5-23/h2-3,14H,4,6-7,9-12H2,1H3,(H,25,27)
InChIKeyZXJNJIGWGKRIHN-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.28
Rot. Bonds7

About 3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile

3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (PubChem CID 166474811) has the molecular formula C21H21ClN6O3 and a molecular weight of 440.89 g/mol. Its IUPAC name is 3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
PubChem CID166474811
Molecular FormulaC21H21ClN6O3
Molecular Weight440.89 g/mol
Exact Mass440.14
IUPAC Name3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile
SMILESCOc1nc(OC2COC2)ccc1CN1CCc2c(NCC#N)nc(Cl)c(C#N)c2C1
InChIInChI=1S/C21H21ClN6O3/c1-29-21-13(2-3-18(26-21)31-14-11-30-12-14)9-28-7-4-15-17(10-28)16(8-24)19(22)27-20(15)25-6-5-23/h2-3,14H,4,6-7,9-12H2,1H3,(H,25,27)
InChIKeyZXJNJIGWGKRIHN-UHFFFAOYSA-N
XLogP2.28
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The IUPAC name of 3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile (CID 166474811) is 3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is COc1nc(OC2COC2)ccc1CN1CCc2c(NCC#N)nc(Cl)c(C#N)c2C1.
What is the InChIKey of 3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
The InChIKey is ZXJNJIGWGKRIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O3/c1-29-21-13(2-3-18(26-21)31-14-11-30-12-14)9-28-7-4-15-17(10-28)16(8-24)19(22)27-20(15)25-6-5-23/h2-3,14H,4,6-7,9-12H2,1H3,(H,25,27).
What are the key properties of 3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile?
3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile has a molecular weight of 440.89 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(cyanomethylamino)-6-[[2-methoxy-6-(oxetan-3-yloxy)-3-pyridinyl]methyl]-7,8-dihydro-5H-2,6-naphthyridine-4-carbonitrile is sourced from PubChem (CID 166474811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).