7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

C28H28ClN9O5 — CID 155579800

IUPAC7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
SMILESCOC(=O)COc1ccc(N2CCN(CCn3c(C(=O)O)c(Cl)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)cc1
InChIInChI=1S/C28H28ClN9O5/c1-42-20(39)16-43-18-7-5-17(6-8-18)36-13-10-35(11-14-36)12-15-37-23(27(40)41)22(29)21-25(37)33-28(30)38-26(21)32-24(34-38)19-4-2-3-9-31-19/h2-9H,10-16H2,1H3,(H2,30,33)(H,40,41)
InChIKeyZNUIXRUEZDDVMO-UHFFFAOYSA-N
MW606.04 g/mol
LogP2.45
Rot. Bonds9

About 7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid

7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (PubChem CID 155579800) has the molecular formula C28H28ClN9O5 and a molecular weight of 606.04 g/mol. Its IUPAC name is 7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.

Molecular Properties

Compound Name7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
PubChem CID155579800
Molecular FormulaC28H28ClN9O5
Molecular Weight606.04 g/mol
Exact Mass605.19
IUPAC Name7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
SMILESCOC(=O)COc1ccc(N2CCN(CCn3c(C(=O)O)c(Cl)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)cc1
InChIInChI=1S/C28H28ClN9O5/c1-42-20(39)16-43-18-7-5-17(6-8-18)36-13-10-35(11-14-36)12-15-37-23(27(40)41)22(29)21-25(37)33-28(30)38-26(21)32-24(34-38)19-4-2-3-9-31-19/h2-9H,10-16H2,1H3,(H2,30,33)(H,40,41)
InChIKeyZNUIXRUEZDDVMO-UHFFFAOYSA-N
XLogP2.45
TPSA166.23 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.04
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic 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

7-amino-12-chloro-4-pyridin-2-yl-10-[2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 155579847
3-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]-8-pyridin-2-yl-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 20605048
7-amino-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-N,12-dimethyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxamide
CID 155579688
12-chloro-10-[2-[4-(6-fluoro-3-methyl-1,2-benzoxazol-5-yl)-1,4-diazepan-1-yl]ethyl]-11-methyl-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
CID 167320407
methyl 2-[4-[4-(2-piperazin-1-ylethyl)piperazin-1-yl]phenoxy]acetate;dihydrochloride
CID 19602885
ethyl 2-[4-[4-(2-pyridin-2-ylquinazolin-4-yl)piperazin-1-yl]phenoxy]acetate
CID 71664053
2-[4-[4-[2-[5-amino-8-(furan-2-yl)pyrazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]phenoxy]acetamide
CID 146468229
5-amino-8-(furan-2-yl)-3-[2-[4-[4-(3-methoxypropoxy)phenyl]piperazin-1-yl]ethyl]-1-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[5,1-f]purin-2-one
CID 162564164
7-amino-4-[5-[2-[3-[4-[2-[7-amino-11-(methylcarbamoyl)-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]piperazin-1-yl]-4-fluorophenyl]-1,3-oxazol-4-yl]-2-pyridinyl]-10-[2-[4-[2-fluoro-5-(1,3-oxazol-2-yl)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 155579735
5-amino-3-[2-[4-(4-cyclopropyloxyphenyl)piperazin-1-yl]ethyl]-8-(furan-2-yl)-1-methyl-[1,2,4]triazolo[5,1-f]purin-2-one
CID 56944062
4-[4-[2-[5-amino-8-(furan-2-yl)-[1,2,4]triazolo[5,1-f]purin-3-yl]ethyl]piperazin-1-yl]-N-methylbenzamide
CID 146467879
2-[4-[4-[2-[7-amino-4-(furan-2-yl)-11-oxo-12-thia-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-10-yl]ethyl]piperazin-1-yl]-3-fluorophenoxy]-N-[2-(methylamino)ethyl]acetamide
CID 135346623

Frequently Asked Questions

What is the IUPAC name of 7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The IUPAC name of 7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid (CID 155579800) is 7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid.
What is the SMILES notation for 7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The canonical SMILES for 7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is COC(=O)COc1ccc(N2CCN(CCn3c(C(=O)O)c(Cl)c4c3nc(N)n3nc(-c5ccccn5)nc43)CC2)cc1.
What is the InChIKey of 7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
The InChIKey is ZNUIXRUEZDDVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN9O5/c1-42-20(39)16-43-18-7-5-17(6-8-18)36-13-10-35(11-14-36)12-15-37-23(27(40)41)22(29)21-25(37)33-28(30)38-26(21)32-24(34-38)19-4-2-3-9-31-19/h2-9H,10-16H2,1H3,(H2,30,33)(H,40,41).
What are the key properties of 7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid?
7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid has a molecular weight of 606.04 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-12-chloro-10-[2-[4-[4-(2-methoxy-2-oxoethoxy)phenyl]piperazin-1-yl]ethyl]-4-pyridin-2-yl-3,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid is sourced from PubChem (CID 155579800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).