5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol

C22H23N3O3 — CID 170027853

IUPAC5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol
SMILESC#Cc1ccc(-c2nnc(NC3CC(C)(OC)C3)c3c2C2CCC3O2)c(O)c1
InChIInChI=1S/C22H23N3O3/c1-4-12-5-6-14(15(26)9-12)20-18-16-7-8-17(28-16)19(18)21(25-24-20)23-13-10-22(2,11-13)27-3/h1,5-6,9,13,16-17,26H,7-8,10-11H2,2-3H3,(H,23,25)
InChIKeySBGCYNAXXASMDR-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.72
Rot. Bonds4

About 5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol

5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol (PubChem CID 170027853) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol
PubChem CID170027853
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol
SMILESC#Cc1ccc(-c2nnc(NC3CC(C)(OC)C3)c3c2C2CCC3O2)c(O)c1
InChIInChI=1S/C22H23N3O3/c1-4-12-5-6-14(15(26)9-12)20-18-16-7-8-17(28-16)19(18)21(25-24-20)23-13-10-22(2,11-13)27-3/h1,5-6,9,13,16-17,26H,7-8,10-11H2,2-3H3,(H,23,25)
InChIKeySBGCYNAXXASMDR-UHFFFAOYSA-N
XLogP3.72
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol?
The IUPAC name of 5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol (CID 170027853) is 5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol.
What is the SMILES notation for 5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol?
The canonical SMILES for 5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol is C#Cc1ccc(-c2nnc(NC3CC(C)(OC)C3)c3c2C2CCC3O2)c(O)c1.
What is the InChIKey of 5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol?
The InChIKey is SBGCYNAXXASMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-4-12-5-6-14(15(26)9-12)20-18-16-7-8-17(28-16)19(18)21(25-24-20)23-13-10-22(2,11-13)27-3/h1,5-6,9,13,16-17,26H,7-8,10-11H2,2-3H3,(H,23,25).
What are the key properties of 5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol?
5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol has a molecular weight of 377.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[6-[(3-methoxy-3-methylcyclobutyl)amino]-11-oxa-4,5-diazatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-3-yl]phenol is sourced from PubChem (CID 170027853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).