(Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen

C31H53N3O5 — CID 143916406

IUPAC(Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen
SMILESCC/C=C\C(=O)NC1CCC(C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)CC1.CN1CCN(C(=O)O)CC1.[H][H]
InChIInChI=1S/C25H39NO3.C6H12N2O2.H2/c1-5-6-7-23(27)26-21-13-11-20(12-14-21)10-8-19(2)9-15-22-16-25(18-28-25)17-24(3,4)29-22;1-7-2-4-8(5-3-7)6(9)10;/h6-9,15,20-22H,5,10-14,16-18H2,1-4H3,(H,26,27);2-5H2,1H3,(H,9,10);1H/b7-6-,15-9+,19-8+;;/t20?,21?,22-,25-;;/m1../s1
InChIKeyRTHASZBHHFDGSL-GIJKAVPFSA-N
MW547.78 g/mol
LogP5.40
Rot. Bonds7

About (Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen

(Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen (PubChem CID 143916406) has the molecular formula C31H53N3O5 and a molecular weight of 547.78 g/mol. Its IUPAC name is (Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen.

Molecular Properties

Compound Name(Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen
PubChem CID143916406
Molecular FormulaC31H53N3O5
Molecular Weight547.78 g/mol
Exact Mass547.40
IUPAC Name(Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen
SMILESCC/C=C\C(=O)NC1CCC(C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)CC1.CN1CCN(C(=O)O)CC1.[H][H]
InChIInChI=1S/C25H39NO3.C6H12N2O2.H2/c1-5-6-7-23(27)26-21-13-11-20(12-14-21)10-8-19(2)9-15-22-16-25(18-28-25)17-24(3,4)29-22;1-7-2-4-8(5-3-7)6(9)10;/h6-9,15,20-22H,5,10-14,16-18H2,1-4H3,(H,26,27);2-5H2,1H3,(H,9,10);1H/b7-6-,15-9+,19-8+;;/t20?,21?,22-,25-;;/m1../s1
InChIKeyRTHASZBHHFDGSL-GIJKAVPFSA-N
XLogP5.40
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.78
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen?
The IUPAC name of (Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen (CID 143916406) is (Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen.
What is the SMILES notation for (Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen?
The canonical SMILES for (Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen is CC/C=C\C(=O)NC1CCC(C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)CC1.CN1CCN(C(=O)O)CC1.[H][H].
What is the InChIKey of (Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen?
The InChIKey is RTHASZBHHFDGSL-GIJKAVPFSA-N. The full InChI is InChI=1S/C25H39NO3.C6H12N2O2.H2/c1-5-6-7-23(27)26-21-13-11-20(12-14-21)10-8-19(2)9-15-22-16-25(18-28-25)17-24(3,4)29-22;1-7-2-4-8(5-3-7)6(9)10;/h6-9,15,20-22H,5,10-14,16-18H2,1-4H3,(H,26,27);2-5H2,1H3,(H,9,10);1H/b7-6-,15-9+,19-8+;;/t20?,21?,22-,25-;;/m1../s1.
What are the key properties of (Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen?
(Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen has a molecular weight of 547.78 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]pent-2-enamide;4-methylpiperazine-1-carboxylic acid;molecular hydrogen is sourced from PubChem (CID 143916406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).