1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone

C23H29N3O2 — CID 146340692

IUPAC1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone
SMILESC=C(/C=C1\C(=C)N(C(C)=O)C(C)CN1C(=O)C1CC1)C1=C(N)CC=C(C)C=C1
InChIInChI=1S/C23H29N3O2/c1-14-6-10-20(21(24)11-7-14)15(2)12-22-17(4)26(18(5)27)16(3)13-25(22)23(28)19-8-9-19/h6-7,10,12,16,19H,2,4,8-9,11,13,24H2,1,3,5H3/b22-12+
InChIKeyWIVYALCXMFGYIQ-WSDLNYQXSA-N
MW379.50 g/mol
LogP3.55
Rot. Bonds3

About 1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone

1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone (PubChem CID 146340692) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone
PubChem CID146340692
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone
SMILESC=C(/C=C1\C(=C)N(C(C)=O)C(C)CN1C(=O)C1CC1)C1=C(N)CC=C(C)C=C1
InChIInChI=1S/C23H29N3O2/c1-14-6-10-20(21(24)11-7-14)15(2)12-22-17(4)26(18(5)27)16(3)13-25(22)23(28)19-8-9-19/h6-7,10,12,16,19H,2,4,8-9,11,13,24H2,1,3,5H3/b22-12+
InChIKeyWIVYALCXMFGYIQ-WSDLNYQXSA-N
XLogP3.55
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone?
The IUPAC name of 1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone (CID 146340692) is 1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone is C=C(/C=C1\C(=C)N(C(C)=O)C(C)CN1C(=O)C1CC1)C1=C(N)CC=C(C)C=C1.
What is the InChIKey of 1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone?
The InChIKey is WIVYALCXMFGYIQ-WSDLNYQXSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-14-6-10-20(21(24)11-7-14)15(2)12-22-17(4)26(18(5)27)16(3)13-25(22)23(28)19-8-9-19/h6-7,10,12,16,19H,2,4,8-9,11,13,24H2,1,3,5H3/b22-12+.
What are the key properties of 1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone?
1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone has a molecular weight of 379.50 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-3-[2-(2-amino-5-methylcyclohepta-1,4,6-trien-1-yl)prop-2-enylidene]-4-(cyclopropanecarbonyl)-6-methyl-2-methylidenepiperazin-1-yl]ethanone is sourced from PubChem (CID 146340692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).