acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

C28H40N6O6 — CID 3246685

IUPACacetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESCC(=O)O.CN1CCN(CN2C(=O)C3C4C=CC(C3C2=O)C2C3C(=O)N(CN5CCN(C)CC5)C(=O)C3C42)CC1
InChIInChI=1S/C26H36N6O4.C2H4O2/c1-27-5-9-29(10-6-27)13-31-23(33)19-15-3-4-16(20(19)24(31)34)18-17(15)21-22(18)26(36)32(25(21)35)14-30-11-7-28(2)8-12-30;1-2(3)4/h3-4,15-22H,5-14H2,1-2H3;1H3,(H,3,4)
InChIKeyXDUQDAZUBUSQSK-UHFFFAOYSA-N
MW556.66 g/mol
LogP-1.25
Rot. Bonds4

About acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (PubChem CID 3246685) has the molecular formula C28H40N6O6 and a molecular weight of 556.66 g/mol. Its IUPAC name is acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

Molecular Properties

Compound Nameacetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
PubChem CID3246685
Molecular FormulaC28H40N6O6
Molecular Weight556.66 g/mol
Exact Mass556.30
IUPAC Nameacetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESCC(=O)O.CN1CCN(CN2C(=O)C3C4C=CC(C3C2=O)C2C3C(=O)N(CN5CCN(C)CC5)C(=O)C3C42)CC1
InChIInChI=1S/C26H36N6O4.C2H4O2/c1-27-5-9-29(10-6-27)13-31-23(33)19-15-3-4-16(20(19)24(31)34)18-17(15)21-22(18)26(36)32(25(21)35)14-30-11-7-28(2)8-12-30;1-2(3)4/h3-4,15-22H,5-14H2,1-2H3;1H3,(H,3,4)
InChIKeyXDUQDAZUBUSQSK-UHFFFAOYSA-N
XLogP-1.25
TPSA125.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.66
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The IUPAC name of acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (CID 3246685) is acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.
What is the SMILES notation for acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The canonical SMILES for acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is CC(=O)O.CN1CCN(CN2C(=O)C3C4C=CC(C3C2=O)C2C3C(=O)N(CN5CCN(C)CC5)C(=O)C3C42)CC1.
What is the InChIKey of acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The InChIKey is XDUQDAZUBUSQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4.C2H4O2/c1-27-5-9-29(10-6-27)13-31-23(33)19-15-3-4-16(20(19)24(31)34)18-17(15)21-22(18)26(36)32(25(21)35)14-30-11-7-28(2)8-12-30;1-2(3)4/h3-4,15-22H,5-14H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone has a molecular weight of 556.66 g/mol, XLogP of -1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is sourced from PubChem (CID 3246685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).