[4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone

C26H29N3O3 — CID 149282609

IUPAC[4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone
SMILESCOC1C=C(C(=O)N2CCN(C(=O)c3ccc(-c4ccc(C)nc4)cc3)CC2)C=CC1C
InChIInChI=1S/C26H29N3O3/c1-18-4-6-22(16-24(18)32-3)26(31)29-14-12-28(13-15-29)25(30)21-10-8-20(9-11-21)23-7-5-19(2)27-17-23/h4-11,16-18,24H,12-15H2,1-3H3
InChIKeyXTGCCPGVGHTCPQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.49
Rot. Bonds4

About [4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone

[4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone (PubChem CID 149282609) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is [4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone
PubChem CID149282609
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name[4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone
SMILESCOC1C=C(C(=O)N2CCN(C(=O)c3ccc(-c4ccc(C)nc4)cc3)CC2)C=CC1C
InChIInChI=1S/C26H29N3O3/c1-18-4-6-22(16-24(18)32-3)26(31)29-14-12-28(13-15-29)25(30)21-10-8-20(9-11-21)23-7-5-19(2)27-17-23/h4-11,16-18,24H,12-15H2,1-3H3
InChIKeyXTGCCPGVGHTCPQ-UHFFFAOYSA-N
XLogP3.49
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone?
The IUPAC name of [4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone (CID 149282609) is [4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone.
What is the SMILES notation for [4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone?
The canonical SMILES for [4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone is COC1C=C(C(=O)N2CCN(C(=O)c3ccc(-c4ccc(C)nc4)cc3)CC2)C=CC1C.
What is the InChIKey of [4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone?
The InChIKey is XTGCCPGVGHTCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18-4-6-22(16-24(18)32-3)26(31)29-14-12-28(13-15-29)25(30)21-10-8-20(9-11-21)23-7-5-19(2)27-17-23/h4-11,16-18,24H,12-15H2,1-3H3.
What are the key properties of [4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone?
[4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone has a molecular weight of 431.54 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methoxy-4-methylcyclohexa-1,5-diene-1-carbonyl)piperazin-1-yl]-[4-(6-methyl-3-pyridinyl)phenyl]methanone is sourced from PubChem (CID 149282609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).