(E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide

C43H46N4O7 — CID 174166063

IUPAC(E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESC=C(CN1CCN(C(=O)c2ccccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)CC1)NCCCCCOCCNC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C43H46N4O7/c1-30(44-19-5-2-6-25-53-26-20-45-41(51)18-11-31-9-12-32(48)13-10-31)29-46-21-23-47(24-22-46)43(52)36-8-4-3-7-35(36)42-37-16-14-33(49)27-39(37)54-40-28-34(50)15-17-38(40)42/h3-4,7-18,27-28,44,48-49H,1-2,5-6,19-26,29H2,(H,45,51)/b18-11+
InChIKeyDGUUAVAKALSULV-WOJGMQOQSA-N
MW730.86 g/mol
LogP5.85
Rot. Bonds16

About (E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide

(E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 174166063) has the molecular formula C43H46N4O7 and a molecular weight of 730.86 g/mol. Its IUPAC name is (E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
PubChem CID174166063
Molecular FormulaC43H46N4O7
Molecular Weight730.86 g/mol
Exact Mass730.34
IUPAC Name(E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
SMILESC=C(CN1CCN(C(=O)c2ccccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)CC1)NCCCCCOCCNC(=O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C43H46N4O7/c1-30(44-19-5-2-6-25-53-26-20-45-41(51)18-11-31-9-12-32(48)13-10-31)29-46-21-23-47(24-22-46)43(52)36-8-4-3-7-35(36)42-37-16-14-33(49)27-39(37)54-40-28-34(50)15-17-38(40)42/h3-4,7-18,27-28,44,48-49H,1-2,5-6,19-26,29H2,(H,45,51)/b18-11+
InChIKeyDGUUAVAKALSULV-WOJGMQOQSA-N
XLogP5.85
TPSA144.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide (CID 174166063) is (E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide is C=C(CN1CCN(C(=O)c2ccccc2-c2c3ccc(=O)cc-3oc3cc(O)ccc23)CC1)NCCCCCOCCNC(=O)/C=C/c1ccc(O)cc1.
What is the InChIKey of (E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is DGUUAVAKALSULV-WOJGMQOQSA-N. The full InChI is InChI=1S/C43H46N4O7/c1-30(44-19-5-2-6-25-53-26-20-45-41(51)18-11-31-9-12-32(48)13-10-31)29-46-21-23-47(24-22-46)43(52)36-8-4-3-7-35(36)42-37-16-14-33(49)27-39(37)54-40-28-34(50)15-17-38(40)42/h3-4,7-18,27-28,44,48-49H,1-2,5-6,19-26,29H2,(H,45,51)/b18-11+.
What are the key properties of (E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide?
(E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 730.86 g/mol, XLogP of 5.85, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[5-[3-[4-[2-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]piperazin-1-yl]prop-1-en-2-ylamino]pentoxy]ethyl]-3-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 174166063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).