[2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone

C27H33FN2O — CID 174188149

IUPAC[2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone
SMILESCc1cccc(F)c1C(=O)N1C(c2ccc(NC3CCCC3)cc2)CCC2CCCC21
InChIInChI=1S/C27H33FN2O/c1-18-6-4-10-23(28)26(18)27(31)30-24-11-5-7-19(24)14-17-25(30)20-12-15-22(16-13-20)29-21-8-2-3-9-21/h4,6,10,12-13,15-16,19,21,24-25,29H,2-3,5,7-9,11,14,17H2,1H3
InChIKeyCUNBSEMOYBBEJQ-UHFFFAOYSA-N
MW420.57 g/mol
LogP6.63
Rot. Bonds4

About [2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone

[2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone (PubChem CID 174188149) has the molecular formula C27H33FN2O and a molecular weight of 420.57 g/mol. Its IUPAC name is [2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone.

Molecular Properties

Compound Name[2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone
PubChem CID174188149
Molecular FormulaC27H33FN2O
Molecular Weight420.57 g/mol
Exact Mass420.26
IUPAC Name[2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone
SMILESCc1cccc(F)c1C(=O)N1C(c2ccc(NC3CCCC3)cc2)CCC2CCCC21
InChIInChI=1S/C27H33FN2O/c1-18-6-4-10-23(28)26(18)27(31)30-24-11-5-7-19(24)14-17-25(30)20-12-15-22(16-13-20)29-21-8-2-3-9-21/h4,6,10,12-13,15-16,19,21,24-25,29H,2-3,5,7-9,11,14,17H2,1H3
InChIKeyCUNBSEMOYBBEJQ-UHFFFAOYSA-N
XLogP6.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone?
The IUPAC name of [2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone (CID 174188149) is [2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone.
What is the SMILES notation for [2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone?
The canonical SMILES for [2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone is Cc1cccc(F)c1C(=O)N1C(c2ccc(NC3CCCC3)cc2)CCC2CCCC21.
What is the InChIKey of [2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone?
The InChIKey is CUNBSEMOYBBEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN2O/c1-18-6-4-10-23(28)26(18)27(31)30-24-11-5-7-19(24)14-17-25(30)20-12-15-22(16-13-20)29-21-8-2-3-9-21/h4,6,10,12-13,15-16,19,21,24-25,29H,2-3,5,7-9,11,14,17H2,1H3.
What are the key properties of [2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone?
[2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone has a molecular weight of 420.57 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyclopentylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl]-(2-fluoro-6-methylphenyl)methanone is sourced from PubChem (CID 174188149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).