3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol

C23H23N3O2 — CID 177212726

IUPAC3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol
SMILESCc1cc2c(C#Cc3ccc(C4(O)CCC(C)OC4)cn3)cnc(C)c2cn1
InChIInChI=1S/C23H23N3O2/c1-15-10-21-18(11-25-17(3)22(21)13-24-15)4-6-20-7-5-19(12-26-20)23(27)9-8-16(2)28-14-23/h5,7,10-13,16,27H,8-9,14H2,1-3H3
InChIKeyOTYHYMKPXLNYIU-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.43
Rot. Bonds1

About 3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol

3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol (PubChem CID 177212726) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol.

Molecular Properties

Compound Name3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol
PubChem CID177212726
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol
SMILESCc1cc2c(C#Cc3ccc(C4(O)CCC(C)OC4)cn3)cnc(C)c2cn1
InChIInChI=1S/C23H23N3O2/c1-15-10-21-18(11-25-17(3)22(21)13-24-15)4-6-20-7-5-19(12-26-20)23(27)9-8-16(2)28-14-23/h5,7,10-13,16,27H,8-9,14H2,1-3H3
InChIKeyOTYHYMKPXLNYIU-UHFFFAOYSA-N
XLogP3.43
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol?
The IUPAC name of 3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol (CID 177212726) is 3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol.
What is the SMILES notation for 3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol?
The canonical SMILES for 3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol is Cc1cc2c(C#Cc3ccc(C4(O)CCC(C)OC4)cn3)cnc(C)c2cn1.
What is the InChIKey of 3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol?
The InChIKey is OTYHYMKPXLNYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-15-10-21-18(11-25-17(3)22(21)13-24-15)4-6-20-7-5-19(12-26-20)23(27)9-8-16(2)28-14-23/h5,7,10-13,16,27H,8-9,14H2,1-3H3.
What are the key properties of 3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol?
3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol has a molecular weight of 373.46 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(1,6-dimethyl-2,7-naphthyridin-4-yl)ethynyl]-3-pyridinyl]-6-methyloxan-3-ol is sourced from PubChem (CID 177212726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).