17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene

C39H26N2O — CID 164838226

IUPAC17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
SMILESCc1ccc(-c2cccc(Oc3cccc(-c4ncc5c6c(cccc46)-c4ccccc4-c4ccccc4-5)c3)c2)nc1
InChIInChI=1S/C39H26N2O/c1-25-19-20-37(40-23-25)26-9-6-11-28(21-26)42-29-12-7-10-27(22-29)39-35-18-8-17-34-32-15-4-2-13-30(32)31-14-3-5-16-33(31)36(24-41-39)38(34)35/h2-24H,1H3
InChIKeyQLXCBXPKKRLEHJ-UHFFFAOYSA-N
MW538.65 g/mol
LogP10.38
Rot. Bonds4

About 17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene

17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene (PubChem CID 164838226) has the molecular formula C39H26N2O and a molecular weight of 538.65 g/mol. Its IUPAC name is 17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene.

Molecular Properties

Compound Name17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
PubChem CID164838226
Molecular FormulaC39H26N2O
Molecular Weight538.65 g/mol
Exact Mass538.20
IUPAC Name17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene
SMILESCc1ccc(-c2cccc(Oc3cccc(-c4ncc5c6c(cccc46)-c4ccccc4-c4ccccc4-5)c3)c2)nc1
InChIInChI=1S/C39H26N2O/c1-25-19-20-37(40-23-25)26-9-6-11-28(21-26)42-29-12-7-10-27(22-29)39-35-18-8-17-34-32-15-4-2-13-30(32)31-14-3-5-16-33(31)36(24-41-39)38(34)35/h2-24H,1H3
InChIKeyQLXCBXPKKRLEHJ-UHFFFAOYSA-N
XLogP10.38
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene?
The IUPAC name of 17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene (CID 164838226) is 17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene.
What is the SMILES notation for 17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene?
The canonical SMILES for 17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene is Cc1ccc(-c2cccc(Oc3cccc(-c4ncc5c6c(cccc46)-c4ccccc4-c4ccccc4-5)c3)c2)nc1.
What is the InChIKey of 17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene?
The InChIKey is QLXCBXPKKRLEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2O/c1-25-19-20-37(40-23-25)26-9-6-11-28(21-26)42-29-12-7-10-27(22-29)39-35-18-8-17-34-32-15-4-2-13-30(32)31-14-3-5-16-33(31)36(24-41-39)38(34)35/h2-24H,1H3.
What are the key properties of 17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene?
17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene has a molecular weight of 538.65 g/mol, XLogP of 10.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[3-[3-(5-methyl-2-pyridinyl)phenoxy]phenyl]-16-azapentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14,16,18(22),19-undecaene is sourced from PubChem (CID 164838226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).