(Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate

C32H41N5O8 — CID 70515152

IUPAC(Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=C[C@@H](C3)[C@@H]2C1=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C28H37N5O4.C4H4O4/c34-26-24-19-9-10-20(16-19)25(24)27(35)33(26)18-22(37-28(36)30-21-6-2-1-3-7-21)17-31-12-14-32(15-13-31)23-8-4-5-11-29-23;5-3(6)1-2-4(7)8/h4-5,8-11,19-22,24-25H,1-3,6-7,12-18H2,(H,30,36);1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,20?,22?,24-,25?;/m0./s1
InChIKeyHWPNVYJCHGMDNT-MCTBQAKASA-N
MW623.71 g/mol
LogP2.15
Rot. Bonds9

About (Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate

(Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate (PubChem CID 70515152) has the molecular formula C32H41N5O8 and a molecular weight of 623.71 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate
PubChem CID70515152
Molecular FormulaC32H41N5O8
Molecular Weight623.71 g/mol
Exact Mass623.30
IUPAC Name(Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate
SMILESO=C(NC1CCCCC1)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=C[C@@H](C3)[C@@H]2C1=O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C28H37N5O4.C4H4O4/c34-26-24-19-9-10-20(16-19)25(24)27(35)33(26)18-22(37-28(36)30-21-6-2-1-3-7-21)17-31-12-14-32(15-13-31)23-8-4-5-11-29-23;5-3(6)1-2-4(7)8/h4-5,8-11,19-22,24-25H,1-3,6-7,12-18H2,(H,30,36);1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,20?,22?,24-,25?;/m0./s1
InChIKeyHWPNVYJCHGMDNT-MCTBQAKASA-N
XLogP2.15
TPSA169.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.71
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate with MolForge

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Related Compounds

(6S,7R)-4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22828289
[1-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate
CID 13342960
bis((E)-but-2-enedioic acid);[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate
CID 6448275
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] benzoate
CID 13304562
but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] pyridine-3-carboxylate
CID 70514089
N-cycloheptyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 4884816
but-2-enedioic acid;[1-(1,3-dioxoisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] non-2-enoate
CID 70514159
but-2-enedioic acid;2-[2-(pyridin-3-ylmethoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 70514091
(3aS,7aR)-2-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 13304487
[1-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] dodecanoate
CID 22828264
[1-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] heptanoate
CID 22828265
[1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propan-2-yl] benzoate;oxalic acid
CID 22828279

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate?
The IUPAC name of (Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate (CID 70515152) is (Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate.
What is the SMILES notation for (Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate?
The canonical SMILES for (Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate is O=C(NC1CCCCC1)OC(CN1CCN(c2ccccn2)CC1)CN1C(=O)C2C3C=C[C@@H](C3)[C@@H]2C1=O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate?
The InChIKey is HWPNVYJCHGMDNT-MCTBQAKASA-N. The full InChI is InChI=1S/C28H37N5O4.C4H4O4/c34-26-24-19-9-10-20(16-19)25(24)27(35)33(26)18-22(37-28(36)30-21-6-2-1-3-7-21)17-31-12-14-32(15-13-31)23-8-4-5-11-29-23;5-3(6)1-2-4(7)8/h4-5,8-11,19-22,24-25H,1-3,6-7,12-18H2,(H,30,36);1-2H,(H,5,6)(H,7,8)/b;2-1-/t19-,20?,22?,24-,25?;/m0./s1.
What are the key properties of (Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate?
(Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate has a molecular weight of 623.71 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;[1-[(6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] N-cyclohexylcarbamate is sourced from PubChem (CID 70515152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).