[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone

C28H28ClN3O — CID 159709353

IUPAC[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCC1C2CCC1CN(C(=O)c1ccc(-c3cncc(-c4ccnc(C5CC5)c4)c3)c(Cl)c1)C2
InChIInChI=1S/C28H28ClN3O/c1-17-21-4-5-22(17)16-32(15-21)28(33)20-6-7-25(26(29)11-20)24-10-23(13-30-14-24)19-8-9-31-27(12-19)18-2-3-18/h6-14,17-18,21-22H,2-5,15-16H2,1H3
InChIKeyKSVHRCOFBPIKQI-UHFFFAOYSA-N
MW458.01 g/mol
LogP6.46
Rot. Bonds4

About [3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone

[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 159709353) has the molecular formula C28H28ClN3O and a molecular weight of 458.01 g/mol. Its IUPAC name is [3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID159709353
Molecular FormulaC28H28ClN3O
Molecular Weight458.01 g/mol
Exact Mass457.19
IUPAC Name[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone
SMILESCC1C2CCC1CN(C(=O)c1ccc(-c3cncc(-c4ccnc(C5CC5)c4)c3)c(Cl)c1)C2
InChIInChI=1S/C28H28ClN3O/c1-17-21-4-5-22(17)16-32(15-21)28(33)20-6-7-25(26(29)11-20)24-10-23(13-30-14-24)19-8-9-31-27(12-19)18-2-3-18/h6-14,17-18,21-22H,2-5,15-16H2,1H3
InChIKeyKSVHRCOFBPIKQI-UHFFFAOYSA-N
XLogP6.46
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.01
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone (CID 159709353) is [3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone is CC1C2CCC1CN(C(=O)c1ccc(-c3cncc(-c4ccnc(C5CC5)c4)c3)c(Cl)c1)C2.
What is the InChIKey of [3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is KSVHRCOFBPIKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O/c1-17-21-4-5-22(17)16-32(15-21)28(33)20-6-7-25(26(29)11-20)24-10-23(13-30-14-24)19-8-9-31-27(12-19)18-2-3-18/h6-14,17-18,21-22H,2-5,15-16H2,1H3.
What are the key properties of [3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone?
[3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 458.01 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[5-(2-cyclopropyl-4-pyridinyl)-3-pyridinyl]phenyl]-(8-methyl-3-azabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 159709353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).