(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone

C27H31N3O — CID 150166386

IUPAC(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
SMILESCC(C)(C)C1CCN(C(=O)C2=CC3=c4ccc(-c5cn[nH]c5)cc4=CCCC3=C2)CC1
InChIInChI=1S/C27H31N3O/c1-27(2,3)23-9-11-30(12-10-23)26(31)21-14-20-6-4-5-19-13-18(22-16-28-29-17-22)7-8-24(19)25(20)15-21/h5,7-8,13-17,23H,4,6,9-12H2,1-3H3,(H,28,29)
InChIKeyFIMKGXLCICPENA-UHFFFAOYSA-N
MW413.57 g/mol
LogP3.95
Rot. Bonds2

About (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone

(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone (PubChem CID 150166386) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
PubChem CID150166386
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone
SMILESCC(C)(C)C1CCN(C(=O)C2=CC3=c4ccc(-c5cn[nH]c5)cc4=CCCC3=C2)CC1
InChIInChI=1S/C27H31N3O/c1-27(2,3)23-9-11-30(12-10-23)26(31)21-14-20-6-4-5-19-13-18(22-16-28-29-17-22)7-8-24(19)25(20)15-21/h5,7-8,13-17,23H,4,6,9-12H2,1-3H3,(H,28,29)
InChIKeyFIMKGXLCICPENA-UHFFFAOYSA-N
XLogP3.95
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
The IUPAC name of (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone (CID 150166386) is (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone.
What is the SMILES notation for (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
The canonical SMILES for (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone is CC(C)(C)C1CCN(C(=O)C2=CC3=c4ccc(-c5cn[nH]c5)cc4=CCCC3=C2)CC1.
What is the InChIKey of (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
The InChIKey is FIMKGXLCICPENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-27(2,3)23-9-11-30(12-10-23)26(31)21-14-20-6-4-5-19-13-18(22-16-28-29-17-22)7-8-24(19)25(20)15-21/h5,7-8,13-17,23H,4,6,9-12H2,1-3H3,(H,28,29).
What are the key properties of (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone?
(4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone has a molecular weight of 413.57 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylpiperidin-1-yl)-[8-(1H-pyrazol-4-yl)-4,5-dihydrobenzo[e]azulen-2-yl]methanone is sourced from PubChem (CID 150166386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).