1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone

C29H24N2O2 — CID 159157184

IUPAC1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone
SMILESCc1cccc(C(=O)Cc2cc(Oc3cc(-c4cccnc4)nc4c3C=CC4)ccc2C)c1
InChIInChI=1S/C29H24N2O2/c1-19-6-3-7-21(14-19)28(32)16-23-15-24(12-11-20(23)2)33-29-17-27(22-8-5-13-30-18-22)31-26-10-4-9-25(26)29/h3-9,11-15,17-18H,10,16H2,1-2H3
InChIKeyKVVCSQDSSAQYJD-UHFFFAOYSA-N
MW432.52 g/mol
LogP6.55
Rot. Bonds6

About 1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone

1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone (PubChem CID 159157184) has the molecular formula C29H24N2O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone
PubChem CID159157184
Molecular FormulaC29H24N2O2
Molecular Weight432.52 g/mol
Exact Mass432.18
IUPAC Name1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone
SMILESCc1cccc(C(=O)Cc2cc(Oc3cc(-c4cccnc4)nc4c3C=CC4)ccc2C)c1
InChIInChI=1S/C29H24N2O2/c1-19-6-3-7-21(14-19)28(32)16-23-15-24(12-11-20(23)2)33-29-17-27(22-8-5-13-30-18-22)31-26-10-4-9-25(26)29/h3-9,11-15,17-18H,10,16H2,1-2H3
InChIKeyKVVCSQDSSAQYJD-UHFFFAOYSA-N
XLogP6.55
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone?
The IUPAC name of 1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone (CID 159157184) is 1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone.
What is the SMILES notation for 1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone?
The canonical SMILES for 1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone is Cc1cccc(C(=O)Cc2cc(Oc3cc(-c4cccnc4)nc4c3C=CC4)ccc2C)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone?
The InChIKey is KVVCSQDSSAQYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2/c1-19-6-3-7-21(14-19)28(32)16-23-15-24(12-11-20(23)2)33-29-17-27(22-8-5-13-30-18-22)31-26-10-4-9-25(26)29/h3-9,11-15,17-18H,10,16H2,1-2H3.
What are the key properties of 1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone?
1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone has a molecular weight of 432.52 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[2-methyl-5-[(2-pyridin-3-yl-7H-cyclopenta[b]pyridin-4-yl)oxy]phenyl]ethanone is sourced from PubChem (CID 159157184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).