2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile

C24H31ClN4O2 — CID 126592120

IUPAC2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile
SMILES[H]/N=C(/c1c(NC)ccc(OC)c1Cl)C(C)CC(=O)N1C2CC3(C)CC1CC(C#N)(C2)C3
InChIInChI=1S/C24H31ClN4O2/c1-14(22(27)20-17(28-3)5-6-18(31-4)21(20)25)7-19(30)29-15-8-23(2)9-16(29)11-24(10-15,12-23)13-26/h5-6,14-16,27-28H,7-12H2,1-4H3/b27-22+
InChIKeyHNUQXLOIXQIQRW-HPNDGRJYSA-N
MW442.99 g/mol
LogP4.86
Rot. Bonds6

About 2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile

2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile (PubChem CID 126592120) has the molecular formula C24H31ClN4O2 and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile
PubChem CID126592120
Molecular FormulaC24H31ClN4O2
Molecular Weight442.99 g/mol
Exact Mass442.21
IUPAC Name2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile
SMILES[H]/N=C(/c1c(NC)ccc(OC)c1Cl)C(C)CC(=O)N1C2CC3(C)CC1CC(C#N)(C2)C3
InChIInChI=1S/C24H31ClN4O2/c1-14(22(27)20-17(28-3)5-6-18(31-4)21(20)25)7-19(30)29-15-8-23(2)9-16(29)11-24(10-15,12-23)13-26/h5-6,14-16,27-28H,7-12H2,1-4H3/b27-22+
InChIKeyHNUQXLOIXQIQRW-HPNDGRJYSA-N
XLogP4.86
TPSA89.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.99
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile?
The IUPAC name of 2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile (CID 126592120) is 2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile.
What is the SMILES notation for 2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile?
The canonical SMILES for 2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile is [H]/N=C(/c1c(NC)ccc(OC)c1Cl)C(C)CC(=O)N1C2CC3(C)CC1CC(C#N)(C2)C3.
What is the InChIKey of 2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile?
The InChIKey is HNUQXLOIXQIQRW-HPNDGRJYSA-N. The full InChI is InChI=1S/C24H31ClN4O2/c1-14(22(27)20-17(28-3)5-6-18(31-4)21(20)25)7-19(30)29-15-8-23(2)9-16(29)11-24(10-15,12-23)13-26/h5-6,14-16,27-28H,7-12H2,1-4H3/b27-22+.
What are the key properties of 2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile?
2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile has a molecular weight of 442.99 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-3-methoxy-6-(methylamino)phenyl]-4-imino-3-methylbutanoyl]-7-methyl-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile is sourced from PubChem (CID 126592120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).