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;ethane

C33H49N5O2 — CID 168921861

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;ethane
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.CC
InChIInChI=1S/C31H43N5O2.C2H6/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;1-2/h5,7,9-13,20-22,24-25,30H,6,8,14-19,32H2,1-4H3;1-2H3/b9-5-,27-22+,28-20-,29-21+,33-23+;
InChIKeyFPZVKJJOEUPGIE-YSWCTPDLSA-N
MW547.79 g/mol
LogP4.99
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;ethane

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;ethane (PubChem CID 168921861) has the molecular formula C33H49N5O2 and a molecular weight of 547.79 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;ethane.

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;ethane
PubChem CID168921861
Molecular FormulaC33H49N5O2
Molecular Weight547.79 g/mol
Exact Mass547.39
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;ethane
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.CC
InChIInChI=1S/C31H43N5O2.C2H6/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;1-2/h5,7,9-13,20-22,24-25,30H,6,8,14-19,32H2,1-4H3;1-2H3/b9-5-,27-22+,28-20-,29-21+,33-23+;
InChIKeyFPZVKJJOEUPGIE-YSWCTPDLSA-N
XLogP4.99
TPSA74.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.79
LogP ≤ 54.99
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;ethane with MolForge

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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;ethane?
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;ethane (CID 168921861) 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;ethane.
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;ethane?
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;ethane 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.CC.
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;ethane?
The InChIKey is FPZVKJJOEUPGIE-YSWCTPDLSA-N. The full InChI is InChI=1S/C31H43N5O2.C2H6/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;1-2/h5,7,9-13,20-22,24-25,30H,6,8,14-19,32H2,1-4H3;1-2H3/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;ethane?
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;ethane has a molecular weight of 547.79 g/mol, XLogP of 4.99, 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;ethane is sourced from PubChem (CID 168921861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).