(E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone

C21H30N4O6 — CID 24842176

IUPAC(E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone
SMILESO=C(CN1CCN(CCO)CC1)N1CCCCc2ncccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H26N4O2.C4H4O4/c22-13-12-19-8-10-20(11-9-19)14-17(23)21-7-2-1-4-15-16(21)5-3-6-18-15;5-3(6)1-2-4(7)8/h3,5-6,22H,1-2,4,7-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHKIHXZWFFJQVCW-WLHGVMLRSA-N
MW434.49 g/mol
LogP0.07
Rot. Bonds6

About (E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone

(E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone (PubChem CID 24842176) has the molecular formula C21H30N4O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone
PubChem CID24842176
Molecular FormulaC21H30N4O6
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Name(E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone
SMILESO=C(CN1CCN(CCO)CC1)N1CCCCc2ncccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H26N4O2.C4H4O4/c22-13-12-19-8-10-20(11-9-19)14-17(23)21-7-2-1-4-15-16(21)5-3-6-18-15;5-3(6)1-2-4(7)8/h3,5-6,22H,1-2,4,7-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHKIHXZWFFJQVCW-WLHGVMLRSA-N
XLogP0.07
TPSA134.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone?
The IUPAC name of (E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone (CID 24842176) is (E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone?
The canonical SMILES for (E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone is O=C(CN1CCN(CCO)CC1)N1CCCCc2ncccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone?
The InChIKey is HKIHXZWFFJQVCW-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H26N4O2.C4H4O4/c22-13-12-19-8-10-20(11-9-19)14-17(23)21-7-2-1-4-15-16(21)5-3-6-18-15;5-3(6)1-2-4(7)8/h3,5-6,22H,1-2,4,7-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone?
(E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone has a molecular weight of 434.49 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone is sourced from PubChem (CID 24842176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).