1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone

C42H46Cl2N6O4 — CID 146206662

IUPAC1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CCC6(CCN6C(C)=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCC2(CCN2C(C)=O)C1
InChIInChI=1S/C42H46Cl2N6O4/c1-27(51)49-21-17-41(49)15-19-47(25-41)23-29-11-13-35(45-39(29)53-3)33-9-5-7-31(37(33)43)32-8-6-10-34(38(32)44)36-14-12-30(40(46-36)54-4)24-48-20-16-42(26-48)18-22-50(42)28(2)52/h5-14H,15-26H2,1-4H3
InChIKeySQIZFJGWLZHTNH-UHFFFAOYSA-N
MW769.77 g/mol
LogP7.20
Rot. Bonds9

About 1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone

1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone (PubChem CID 146206662) has the molecular formula C42H46Cl2N6O4 and a molecular weight of 769.77 g/mol. Its IUPAC name is 1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone.

Molecular Properties

Compound Name1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone
PubChem CID146206662
Molecular FormulaC42H46Cl2N6O4
Molecular Weight769.77 g/mol
Exact Mass768.30
IUPAC Name1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CCC6(CCN6C(C)=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCC2(CCN2C(C)=O)C1
InChIInChI=1S/C42H46Cl2N6O4/c1-27(51)49-21-17-41(49)15-19-47(25-41)23-29-11-13-35(45-39(29)53-3)33-9-5-7-31(37(33)43)32-8-6-10-34(38(32)44)36-14-12-30(40(46-36)54-4)24-48-20-16-42(26-48)18-22-50(42)28(2)52/h5-14H,15-26H2,1-4H3
InChIKeySQIZFJGWLZHTNH-UHFFFAOYSA-N
XLogP7.20
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.77
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone?
The IUPAC name of 1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone (CID 146206662) is 1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone.
What is the SMILES notation for 1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone?
The canonical SMILES for 1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone is COc1nc(-c2cccc(-c3cccc(-c4ccc(CN5CCC6(CCN6C(C)=O)C5)c(OC)n4)c3Cl)c2Cl)ccc1CN1CCC2(CCN2C(C)=O)C1.
What is the InChIKey of 1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone?
The InChIKey is SQIZFJGWLZHTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46Cl2N6O4/c1-27(51)49-21-17-41(49)15-19-47(25-41)23-29-11-13-35(45-39(29)53-3)33-9-5-7-31(37(33)43)32-8-6-10-34(38(32)44)36-14-12-30(40(46-36)54-4)24-48-20-16-42(26-48)18-22-50(42)28(2)52/h5-14H,15-26H2,1-4H3.
What are the key properties of 1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone?
1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone has a molecular weight of 769.77 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[[6-[3-[3-[5-[(1-acetyl-1,7-diazaspiro[3.4]octan-7-yl)methyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-1,7-diazaspiro[3.4]octan-1-yl]ethanone is sourced from PubChem (CID 146206662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).