(2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one

C29H34Cl2N4O3 — CID 163822704

IUPAC(2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one
SMILESC/C1=C/C/C=C\C(N2CCC3(CC2)CO[C@@H](C)C3)=C(\C)C(=O)N1c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl
InChIInChI=1S/C29H34Cl2N4O3/c1-19-7-5-6-8-22(34-15-12-29(13-16-34)17-20(2)37-18-29)21(3)28(36)35(19)23-9-10-24(27(31)26(23)30)38-25-11-14-33(4)32-25/h6-11,14,20H,5,12-13,15-18H2,1-4H3/b8-6-,19-7-,22-21+/t20-/m0/s1
InChIKeyNWTWPBWQAVENKV-UJAHIVFUSA-N
MW557.52 g/mol
LogP6.88
Rot. Bonds4

About (2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one

(2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one (PubChem CID 163822704) has the molecular formula C29H34Cl2N4O3 and a molecular weight of 557.52 g/mol. Its IUPAC name is (2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one.

Molecular Properties

Compound Name(2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one
PubChem CID163822704
Molecular FormulaC29H34Cl2N4O3
Molecular Weight557.52 g/mol
Exact Mass556.20
IUPAC Name(2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one
SMILESC/C1=C/C/C=C\C(N2CCC3(CC2)CO[C@@H](C)C3)=C(\C)C(=O)N1c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl
InChIInChI=1S/C29H34Cl2N4O3/c1-19-7-5-6-8-22(34-15-12-29(13-16-34)17-20(2)37-18-29)21(3)28(36)35(19)23-9-10-24(27(31)26(23)30)38-25-11-14-33(4)32-25/h6-11,14,20H,5,12-13,15-18H2,1-4H3/b8-6-,19-7-,22-21+/t20-/m0/s1
InChIKeyNWTWPBWQAVENKV-UJAHIVFUSA-N
XLogP6.88
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one?
The IUPAC name of (2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one (CID 163822704) is (2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one.
What is the SMILES notation for (2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one?
The canonical SMILES for (2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one is C/C1=C/C/C=C\C(N2CCC3(CC2)CO[C@@H](C)C3)=C(\C)C(=O)N1c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl.
What is the InChIKey of (2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one?
The InChIKey is NWTWPBWQAVENKV-UJAHIVFUSA-N. The full InChI is InChI=1S/C29H34Cl2N4O3/c1-19-7-5-6-8-22(34-15-12-29(13-16-34)17-20(2)37-18-29)21(3)28(36)35(19)23-9-10-24(27(31)26(23)30)38-25-11-14-33(4)32-25/h6-11,14,20H,5,12-13,15-18H2,1-4H3/b8-6-,19-7-,22-21+/t20-/m0/s1.
What are the key properties of (2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one?
(2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one has a molecular weight of 557.52 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,7E)-1-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2,8-dimethyl-7-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-4H-azonin-9-one is sourced from PubChem (CID 163822704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).