3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid

C54H56Br2N6O7 — CID 123237264

IUPAC3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid
SMILES[H]/N=c1\ccc2c(C(C=CC)=C(C=CC(=O)NCCCCCC(=O)NCCCCCOc3cccc(NCC(O)Cn4c5ccc(Br)cc5c5cc(Br)ccc54)c3)C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C54H56Br2N6O7/c1-2-10-41(53-43-18-16-36(57)29-49(43)69-50-30-37(58)17-19-44(50)53)42(54(66)67)20-23-52(65)60-24-6-3-5-13-51(64)59-25-7-4-8-26-68-40-12-9-11-38(31-40)61-32-39(63)33-62-47-21-14-34(55)27-45(47)46-28-35(56)15-22-48(46)62/h2,9-12,14-23,27-31,39,57,61,63H,3-8,13,24-26,32-33,58H2,1H3,(H,59,64)(H,60,65)(H,66,67)/b10-2?,23-20?,42-41?,57-36+
InChIKeyKMKFEIHGRDBGFZ-WBFZHIDBSA-N
MW1060.88 g/mol
LogP10.72
Rot. Bonds23

About 3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid

3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid (PubChem CID 123237264) has the molecular formula C54H56Br2N6O7 and a molecular weight of 1060.88 g/mol. Its IUPAC name is 3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid.

Molecular Properties

Compound Name3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid
PubChem CID123237264
Molecular FormulaC54H56Br2N6O7
Molecular Weight1060.88 g/mol
Exact Mass1058.26
IUPAC Name3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid
SMILES[H]/N=c1\ccc2c(C(C=CC)=C(C=CC(=O)NCCCCCC(=O)NCCCCCOc3cccc(NCC(O)Cn4c5ccc(Br)cc5c5cc(Br)ccc54)c3)C(=O)O)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C54H56Br2N6O7/c1-2-10-41(53-43-18-16-36(57)29-49(43)69-50-30-37(58)17-19-44(50)53)42(54(66)67)20-23-52(65)60-24-6-3-5-13-51(64)59-25-7-4-8-26-68-40-12-9-11-38(31-40)61-32-39(63)33-62-47-21-14-34(55)27-45(47)46-28-35(56)15-22-48(46)62/h2,9-12,14-23,27-31,39,57,61,63H,3-8,13,24-26,32-33,58H2,1H3,(H,59,64)(H,60,65)(H,66,67)/b10-2?,23-20?,42-41?,57-36+
InChIKeyKMKFEIHGRDBGFZ-WBFZHIDBSA-N
XLogP10.72
TPSA204.93 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.88
LogP ≤ 510.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87103562
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
(2S)-1-(3,6-dibromocarbazol-9-yl)-3-phenoxypropan-2-ol
CID 52916664
3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide
CID 162559530
N-[2-(3-bromophenoxy)ethyl]butanamide
CID 113099626
N-[2-(4-aminophenyl)ethyl]-4-(3-bromophenoxy)butanamide
CID 119548665
3-(3-butoxyanilino)propane-1,2-diol
CID 168597577
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
N-[2-[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropoxy]ethyl]acetamide
CID 46851716
N-[2-(3-bromophenoxy)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119746365
(E)-N-[5-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide
CID 16992111
(2S)-1-(3,6-dichlorocarbazol-9-yl)-3-(3-methylanilino)propan-2-ol
CID 981425

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid?
The IUPAC name of 3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid (CID 123237264) is 3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid.
What is the SMILES notation for 3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid?
The canonical SMILES for 3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid is [H]/N=c1\ccc2c(C(C=CC)=C(C=CC(=O)NCCCCCC(=O)NCCCCCOc3cccc(NCC(O)Cn4c5ccc(Br)cc5c5cc(Br)ccc54)c3)C(=O)O)c3ccc(N)cc3oc-2c1.
What is the InChIKey of 3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid?
The InChIKey is KMKFEIHGRDBGFZ-WBFZHIDBSA-N. The full InChI is InChI=1S/C54H56Br2N6O7/c1-2-10-41(53-43-18-16-36(57)29-49(43)69-50-30-37(58)17-19-44(50)53)42(54(66)67)20-23-52(65)60-24-6-3-5-13-51(64)59-25-7-4-8-26-68-40-12-9-11-38(31-40)61-32-39(63)33-62-47-21-14-34(55)27-45(47)46-28-35(56)15-22-48(46)62/h2,9-12,14-23,27-31,39,57,61,63H,3-8,13,24-26,32-33,58H2,1H3,(H,59,64)(H,60,65)(H,66,67)/b10-2?,23-20?,42-41?,57-36+.
What are the key properties of 3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid?
3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid has a molecular weight of 1060.88 g/mol, XLogP of 10.72, 23 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-6-iminoxanthen-9-yl)-2-[3-[[6-[5-[3-[[3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]amino]phenoxy]pentylamino]-6-oxohexyl]amino]-3-oxoprop-1-enyl]hexa-2,4-dienoic acid is sourced from PubChem (CID 123237264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).