1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine

C22H21N3O — CID 177212817

IUPAC1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine
SMILESCc1cc2c(C#Cc3ccc(C4CCCOC4)cn3)cnc(C)c2cn1
InChIInChI=1S/C22H21N3O/c1-15-10-21-18(12-24-16(2)22(21)13-23-15)6-8-20-7-5-17(11-25-20)19-4-3-9-26-14-19/h5,7,10-13,19H,3-4,9,14H2,1-2H3
InChIKeyMIUXENDYZQKZPQ-UHFFFAOYSA-N
MW343.43 g/mol
LogP3.94
Rot. Bonds1

About 1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine

1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine (PubChem CID 177212817) has the molecular formula C22H21N3O and a molecular weight of 343.43 g/mol. Its IUPAC name is 1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine.

Molecular Properties

Compound Name1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine
PubChem CID177212817
Molecular FormulaC22H21N3O
Molecular Weight343.43 g/mol
Exact Mass343.17
IUPAC Name1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine
SMILESCc1cc2c(C#Cc3ccc(C4CCCOC4)cn3)cnc(C)c2cn1
InChIInChI=1S/C22H21N3O/c1-15-10-21-18(12-24-16(2)22(21)13-23-15)6-8-20-7-5-17(11-25-20)19-4-3-9-26-14-19/h5,7,10-13,19H,3-4,9,14H2,1-2H3
InChIKeyMIUXENDYZQKZPQ-UHFFFAOYSA-N
XLogP3.94
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine?
The IUPAC name of 1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine (CID 177212817) is 1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine.
What is the SMILES notation for 1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine?
The canonical SMILES for 1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine is Cc1cc2c(C#Cc3ccc(C4CCCOC4)cn3)cnc(C)c2cn1.
What is the InChIKey of 1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine?
The InChIKey is MIUXENDYZQKZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O/c1-15-10-21-18(12-24-16(2)22(21)13-23-15)6-8-20-7-5-17(11-25-20)19-4-3-9-26-14-19/h5,7,10-13,19H,3-4,9,14H2,1-2H3.
What are the key properties of 1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine?
1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine has a molecular weight of 343.43 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-4-[2-[5-(oxan-3-yl)-2-pyridinyl]ethynyl]-2,7-naphthyridine is sourced from PubChem (CID 177212817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).