3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid

C27H29N3O6 — CID 135462830

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=C1Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1
InChIInChI=1S/C23H25N3O2.C4H4O4/c27-23-13-18-12-19-20(25-28-22(19)14-21(18)24-23)7-6-16-8-10-26(11-9-16)15-17-4-2-1-3-5-17;5-3(6)1-2-4(7)8/h1-5,12,14,16H,6-11,13,15H2,(H,24,27);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCTYSKGVFLJLGGX-BTJKTKAUSA-N
MW491.54 g/mol
LogP3.88
Rot. Bonds7

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid

3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid (PubChem CID 135462830) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid
PubChem CID135462830
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=C1Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1
InChIInChI=1S/C23H25N3O2.C4H4O4/c27-23-13-18-12-19-20(25-28-22(19)14-21(18)24-23)7-6-16-8-10-26(11-9-16)15-17-4-2-1-3-5-17;5-3(6)1-2-4(7)8/h1-5,12,14,16H,6-11,13,15H2,(H,24,27);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyCTYSKGVFLJLGGX-BTJKTKAUSA-N
XLogP3.88
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid (CID 135462830) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.O=C1Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid?
The InChIKey is CTYSKGVFLJLGGX-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H25N3O2.C4H4O4/c27-23-13-18-12-19-20(25-28-22(19)14-21(18)24-23)7-6-16-8-10-26(11-9-16)15-17-4-2-1-3-5-17;5-3(6)1-2-4(7)8/h1-5,12,14,16H,6-11,13,15H2,(H,24,27);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid has a molecular weight of 491.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-5,7-dihydropyrrolo[3,2-f][1,2]benzoxazol-6-one;(Z)-but-2-enedioic acid is sourced from PubChem (CID 135462830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).