1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

C27H27N5O2 — CID 72949311

IUPAC1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCC(=O)N1CC2CCC(C1)N2Cc1ccc2cc(Oc3ccc(-c4ccn[nH]4)cc3)ccc2n1
InChIInChI=1S/C27H27N5O2/c1-18(33)31-16-22-6-7-23(17-31)32(22)15-21-5-2-20-14-25(10-11-26(20)29-21)34-24-8-3-19(4-9-24)27-12-13-28-30-27/h2-5,8-14,22-23H,6-7,15-17H2,1H3,(H,28,30)
InChIKeyXEDPFVDXJVZGLW-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.61
Rot. Bonds5

About 1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone

1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 72949311) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID72949311
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCC(=O)N1CC2CCC(C1)N2Cc1ccc2cc(Oc3ccc(-c4ccn[nH]4)cc3)ccc2n1
InChIInChI=1S/C27H27N5O2/c1-18(33)31-16-22-6-7-23(17-31)32(22)15-21-5-2-20-14-25(10-11-26(20)29-21)34-24-8-3-19(4-9-24)27-12-13-28-30-27/h2-5,8-14,22-23H,6-7,15-17H2,1H3,(H,28,30)
InChIKeyXEDPFVDXJVZGLW-UHFFFAOYSA-N
XLogP4.61
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of 1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (CID 72949311) is 1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for 1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for 1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is CC(=O)N1CC2CCC(C1)N2Cc1ccc2cc(Oc3ccc(-c4ccn[nH]4)cc3)ccc2n1.
What is the InChIKey of 1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is XEDPFVDXJVZGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-18(33)31-16-22-6-7-23(17-31)32(22)15-21-5-2-20-14-25(10-11-26(20)29-21)34-24-8-3-19(4-9-24)27-12-13-28-30-27/h2-5,8-14,22-23H,6-7,15-17H2,1H3,(H,28,30).
What are the key properties of 1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 453.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[[6-[4-(1H-pyrazol-5-yl)phenoxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 72949311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).