(Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate

C27H36N2O7 — CID 6437377

IUPAC(Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
SMILESCC(O)C(C)OC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H32N2O3.C4H4O4/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26;5-3(6)1-2-4(7)8/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14?,15?,17-,19-,21-;/m1./s1
InChIKeyDYJVZTAMQYDCLP-VCSAJMHUSA-N
MW500.59 g/mol
LogP3.21
Rot. Bonds6

About (Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate

(Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 6437377) has the molecular formula C27H36N2O7 and a molecular weight of 500.59 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
PubChem CID6437377
Molecular FormulaC27H36N2O7
Molecular Weight500.59 g/mol
Exact Mass500.25
IUPAC Name(Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
SMILESCC(O)C(C)OC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H32N2O3.C4H4O4/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26;5-3(6)1-2-4(7)8/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14?,15?,17-,19-,21-;/m1./s1
InChIKeyDYJVZTAMQYDCLP-VCSAJMHUSA-N
XLogP3.21
TPSA129.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
The IUPAC name of (Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (CID 6437377) is (Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
The canonical SMILES for (Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is CC(O)C(C)OC(=O)[C@@H]1C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
The InChIKey is DYJVZTAMQYDCLP-VCSAJMHUSA-N. The full InChI is InChI=1S/C23H32N2O3.C4H4O4/c1-13(2)25-12-16-10-21-19(18-7-6-8-20(25)22(16)18)9-17(11-24(21)5)23(27)28-15(4)14(3)26;5-3(6)1-2-4(7)8/h6-8,12-15,17,19,21,26H,9-11H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14?,15?,17-,19-,21-;/m1./s1.
What are the key properties of (Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
(Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 500.59 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-hydroxybutan-2-yl (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 6437377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).