1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one

C31H43N5O2 — CID 168921862

IUPAC1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one
SMILESC/C=C\C(=C/C1C=C1)\C(N)=C\C(C)=N\C(=C/C(C)N1CCN(C)C(C2=CCCC=C2)C1=O)N1CCOCC1
InChIInChI=1S/C31H43N5O2/c1-5-9-27(22-25-12-13-25)28(32)20-23(2)33-29(35-16-18-38-19-17-35)21-24(3)36-15-14-34(4)30(31(36)37)26-10-7-6-8-11-26/h5,7,9-13,20-22,24-25,30H,6,8,14-19,32H2,1-4H3/b9-5-,27-22+,28-20-,29-21+,33-23+
InChIKeyUPCLNJDPMHONRU-FQNUBHETSA-N
MW517.72 g/mol
LogP3.96
Rot. Bonds9

About 1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one

1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one (PubChem CID 168921862) has the molecular formula C31H43N5O2 and a molecular weight of 517.72 g/mol. Its IUPAC name is 1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one.

Molecular Properties

Compound Name1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one
PubChem CID168921862
Molecular FormulaC31H43N5O2
Molecular Weight517.72 g/mol
Exact Mass517.34
IUPAC Name1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one
SMILESC/C=C\C(=C/C1C=C1)\C(N)=C\C(C)=N\C(=C/C(C)N1CCN(C)C(C2=CCCC=C2)C1=O)N1CCOCC1
InChIInChI=1S/C31H43N5O2/c1-5-9-27(22-25-12-13-25)28(32)20-23(2)33-29(35-16-18-38-19-17-35)21-24(3)36-15-14-34(4)30(31(36)37)26-10-7-6-8-11-26/h5,7,9-13,20-22,24-25,30H,6,8,14-19,32H2,1-4H3/b9-5-,27-22+,28-20-,29-21+,33-23+
InChIKeyUPCLNJDPMHONRU-FQNUBHETSA-N
XLogP3.96
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.72
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one?
The IUPAC name of 1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one (CID 168921862) is 1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one.
What is the SMILES notation for 1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one?
The canonical SMILES for 1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one is C/C=C\C(=C/C1C=C1)\C(N)=C\C(C)=N\C(=C/C(C)N1CCN(C)C(C2=CCCC=C2)C1=O)N1CCOCC1.
What is the InChIKey of 1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one?
The InChIKey is UPCLNJDPMHONRU-FQNUBHETSA-N. The full InChI is InChI=1S/C31H43N5O2/c1-5-9-27(22-25-12-13-25)28(32)20-23(2)33-29(35-16-18-38-19-17-35)21-24(3)36-15-14-34(4)30(31(36)37)26-10-7-6-8-11-26/h5,7,9-13,20-22,24-25,30H,6,8,14-19,32H2,1-4H3/b9-5-,27-22+,28-20-,29-21+,33-23+.
What are the key properties of 1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one?
1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one has a molecular weight of 517.72 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-[(E)-[(3Z,5E,6Z)-4-amino-5-(cycloprop-2-en-1-ylmethylidene)octa-3,6-dien-2-ylidene]amino]-4-morpholin-4-ylbut-3-en-2-yl]-3-cyclohexa-1,5-dien-1-yl-4-methylpiperazin-2-one is sourced from PubChem (CID 168921862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).