1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one

C28H46N2O — CID 142310744

IUPAC1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one
SMILESCCCNC(C)C1C(C(=O)CC)=CC2=C1C(C(C)(C)C)=CC(C1CCC(C)(C)CC1)N2
InChIInChI=1S/C28H46N2O/c1-9-15-29-18(3)25-20(24(31)10-2)16-23-26(25)21(27(4,5)6)17-22(30-23)19-11-13-28(7,8)14-12-19/h16-19,22,25,29-30H,9-15H2,1-8H3
InChIKeyADTPXAZOIYYCTO-UHFFFAOYSA-N
MW426.69 g/mol
LogP6.32
Rot. Bonds7

About 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one

1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one (PubChem CID 142310744) has the molecular formula C28H46N2O and a molecular weight of 426.69 g/mol. Its IUPAC name is 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one
PubChem CID142310744
Molecular FormulaC28H46N2O
Molecular Weight426.69 g/mol
Exact Mass426.36
IUPAC Name1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one
SMILESCCCNC(C)C1C(C(=O)CC)=CC2=C1C(C(C)(C)C)=CC(C1CCC(C)(C)CC1)N2
InChIInChI=1S/C28H46N2O/c1-9-15-29-18(3)25-20(24(31)10-2)16-23-26(25)21(27(4,5)6)17-22(30-23)19-11-13-28(7,8)14-12-19/h16-19,22,25,29-30H,9-15H2,1-8H3
InChIKeyADTPXAZOIYYCTO-UHFFFAOYSA-N
XLogP6.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one?
The IUPAC name of 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one (CID 142310744) is 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one.
What is the SMILES notation for 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one?
The canonical SMILES for 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one is CCCNC(C)C1C(C(=O)CC)=CC2=C1C(C(C)(C)C)=CC(C1CCC(C)(C)CC1)N2.
What is the InChIKey of 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one?
The InChIKey is ADTPXAZOIYYCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O/c1-9-15-29-18(3)25-20(24(31)10-2)16-23-26(25)21(27(4,5)6)17-22(30-23)19-11-13-28(7,8)14-12-19/h16-19,22,25,29-30H,9-15H2,1-8H3.
What are the key properties of 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one?
1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one has a molecular weight of 426.69 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-2-(4,4-dimethylcyclohexyl)-5-[1-(propylamino)ethyl]-2,5-dihydro-1H-cyclopenta[b]pyridin-6-yl]propan-1-one is sourced from PubChem (CID 142310744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).