[3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone

C27H27ClN2O2 — CID 158003343

IUPAC[3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2ccc(-c3cncc(-c4ccnc(C5COC5)c4)c3)c(Cl)c2)CC1
InChIInChI=1S/C27H27ClN2O2/c1-17-2-4-18(5-3-17)27(31)20-6-7-24(25(28)11-20)22-10-21(13-29-14-22)19-8-9-30-26(12-19)23-15-32-16-23/h6-14,17-18,23H,2-5,15-16H2,1H3
InChIKeyRHBMNPPIHZVECZ-UHFFFAOYSA-N
MW446.98 g/mol
LogP6.59
Rot. Bonds5

About [3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone

[3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone (PubChem CID 158003343) has the molecular formula C27H27ClN2O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is [3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone
PubChem CID158003343
Molecular FormulaC27H27ClN2O2
Molecular Weight446.98 g/mol
Exact Mass446.18
IUPAC Name[3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2ccc(-c3cncc(-c4ccnc(C5COC5)c4)c3)c(Cl)c2)CC1
InChIInChI=1S/C27H27ClN2O2/c1-17-2-4-18(5-3-17)27(31)20-6-7-24(25(28)11-20)22-10-21(13-29-14-22)19-8-9-30-26(12-19)23-15-32-16-23/h6-14,17-18,23H,2-5,15-16H2,1H3
InChIKeyRHBMNPPIHZVECZ-UHFFFAOYSA-N
XLogP6.59
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone?
The IUPAC name of [3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone (CID 158003343) is [3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone.
What is the SMILES notation for [3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone?
The canonical SMILES for [3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone is CC1CCC(C(=O)c2ccc(-c3cncc(-c4ccnc(C5COC5)c4)c3)c(Cl)c2)CC1.
What is the InChIKey of [3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone?
The InChIKey is RHBMNPPIHZVECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O2/c1-17-2-4-18(5-3-17)27(31)20-6-7-24(25(28)11-20)22-10-21(13-29-14-22)19-8-9-30-26(12-19)23-15-32-16-23/h6-14,17-18,23H,2-5,15-16H2,1H3.
What are the key properties of [3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone?
[3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone has a molecular weight of 446.98 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-[2-(oxetan-3-yl)-4-pyridinyl]-3-pyridinyl]phenyl]-(4-methylcyclohexyl)methanone is sourced from PubChem (CID 158003343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).