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

C29H32N6O3 — CID 129145732

IUPAC2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCCCOCC(=O)N1CC2CCC(C1)N2Cc1ccc2cc(Oc3ccc(-c4ccn[nH]4)cn3)ccc2n1
InChIInChI=1S/C29H32N6O3/c1-2-13-37-19-29(36)34-17-23-6-7-24(18-34)35(23)16-22-5-3-20-14-25(8-9-26(20)32-22)38-28-10-4-21(15-30-28)27-11-12-31-33-27/h3-5,8-12,14-15,23-24H,2,6-7,13,16-19H2,1H3,(H,31,33)
InChIKeyGCMDXBQPGMBJNF-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.41
Rot. Bonds9

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

2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 129145732) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID129145732
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESCCCOCC(=O)N1CC2CCC(C1)N2Cc1ccc2cc(Oc3ccc(-c4ccn[nH]4)cn3)ccc2n1
InChIInChI=1S/C29H32N6O3/c1-2-13-37-19-29(36)34-17-23-6-7-24(18-34)35(23)16-22-5-3-20-14-25(8-9-26(20)32-22)38-28-10-4-21(15-30-28)27-11-12-31-33-27/h3-5,8-12,14-15,23-24H,2,6-7,13,16-19H2,1H3,(H,31,33)
InChIKeyGCMDXBQPGMBJNF-UHFFFAOYSA-N
XLogP4.41
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of 2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (CID 129145732) is 2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for 2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for 2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is CCCOCC(=O)N1CC2CCC(C1)N2Cc1ccc2cc(Oc3ccc(-c4ccn[nH]4)cn3)ccc2n1.
What is the InChIKey of 2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is GCMDXBQPGMBJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-2-13-37-19-29(36)34-17-23-6-7-24(18-34)35(23)16-22-5-3-20-14-25(8-9-26(20)32-22)38-28-10-4-21(15-30-28)27-11-12-31-33-27/h3-5,8-12,14-15,23-24H,2,6-7,13,16-19H2,1H3,(H,31,33).
What are the key properties of 2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 512.61 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-1-[8-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 129145732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).