1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone

C26H34ClN3O4 — CID 70696688

IUPAC1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone
SMILESCOc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(OCC(C)C)cc2Cl)C3)cn1
InChIInChI=1S/C26H34ClN3O4/c1-19(2)15-33-21-5-4-20(23(27)12-21)14-29-17-26(18-29)8-10-30(11-9-26)25(31)16-34-22-6-7-24(32-3)28-13-22/h4-7,12-13,19H,8-11,14-18H2,1-3H3
InChIKeyAQCPQLJDKUENRK-UHFFFAOYSA-N
MW488.03 g/mol
LogP4.28
Rot. Bonds9

About 1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone

1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone (PubChem CID 70696688) has the molecular formula C26H34ClN3O4 and a molecular weight of 488.03 g/mol. Its IUPAC name is 1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone
PubChem CID70696688
Molecular FormulaC26H34ClN3O4
Molecular Weight488.03 g/mol
Exact Mass487.22
IUPAC Name1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone
SMILESCOc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(OCC(C)C)cc2Cl)C3)cn1
InChIInChI=1S/C26H34ClN3O4/c1-19(2)15-33-21-5-4-20(23(27)12-21)14-29-17-26(18-29)8-10-30(11-9-26)25(31)16-34-22-6-7-24(32-3)28-13-22/h4-7,12-13,19H,8-11,14-18H2,1-3H3
InChIKeyAQCPQLJDKUENRK-UHFFFAOYSA-N
XLogP4.28
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.03
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone?
The IUPAC name of 1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone (CID 70696688) is 1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone is COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(OCC(C)C)cc2Cl)C3)cn1.
What is the InChIKey of 1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone?
The InChIKey is AQCPQLJDKUENRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O4/c1-19(2)15-33-21-5-4-20(23(27)12-21)14-29-17-26(18-29)8-10-30(11-9-26)25(31)16-34-22-6-7-24(32-3)28-13-22/h4-7,12-13,19H,8-11,14-18H2,1-3H3.
What are the key properties of 1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone?
1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone has a molecular weight of 488.03 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-chloro-4-(2-methylpropoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-[(6-methoxy-3-pyridinyl)oxy]ethanone is sourced from PubChem (CID 70696688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).