bis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine

C27H31N3O9 — CID 67804198

IUPACbis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine
SMILESCOc1ccc2c(c1)CCn1ccnc1C2=C1CCN(C)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H23N3O.2C4H4O4/c1-21-9-5-14(6-10-21)18-17-4-3-16(23-2)13-15(17)7-11-22-12-8-20-19(18)22;2*5-3(6)1-2-4(7)8/h3-4,8,12-13H,5-7,9-11H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)
InChIKeyKCKRTRPVCWAAKW-UHFFFAOYSA-N
MW541.56 g/mol
LogP2.40
Rot. Bonds5

About bis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine

bis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine (PubChem CID 67804198) has the molecular formula C27H31N3O9 and a molecular weight of 541.56 g/mol. Its IUPAC name is bis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine.

Molecular Properties

Compound Namebis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine
PubChem CID67804198
Molecular FormulaC27H31N3O9
Molecular Weight541.56 g/mol
Exact Mass541.21
IUPAC Namebis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine
SMILESCOc1ccc2c(c1)CCn1ccnc1C2=C1CCN(C)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H23N3O.2C4H4O4/c1-21-9-5-14(6-10-21)18-17-4-3-16(23-2)13-15(17)7-11-22-12-8-20-19(18)22;2*5-3(6)1-2-4(7)8/h3-4,8,12-13H,5-7,9-11H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)
InChIKeyKCKRTRPVCWAAKW-UHFFFAOYSA-N
XLogP2.40
TPSA179.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine?
The IUPAC name of bis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine (CID 67804198) is bis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine.
What is the SMILES notation for bis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine?
The canonical SMILES for bis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine is COc1ccc2c(c1)CCn1ccnc1C2=C1CCN(C)CC1.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of bis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine?
The InChIKey is KCKRTRPVCWAAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.2C4H4O4/c1-21-9-5-14(6-10-21)18-17-4-3-16(23-2)13-15(17)7-11-22-12-8-20-19(18)22;2*5-3(6)1-2-4(7)8/h3-4,8,12-13H,5-7,9-11H2,1-2H3;2*1-2H,(H,5,6)(H,7,8).
What are the key properties of bis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine?
bis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine has a molecular weight of 541.56 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-enedioic acid);8-methoxy-11-(1-methylpiperidin-4-ylidene)-5,6-dihydroimidazo[2,1-b][3]benzazepine is sourced from PubChem (CID 67804198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).