12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione

C31H35N7O6S — CID 135528558

IUPAC12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(c(=O)[nH]1)c(=O)[nH]c1nn(Cc3ccc(OC)cc3)cc12
InChIInChI=1S/C31H35N7O6S/c1-4-16-44-25-11-10-22(45(41,42)38-14-12-36(5-2)13-15-38)17-23(25)28-32-27-24-19-37(18-20-6-8-21(43-3)9-7-20)35-29(24)34-31(40)26(27)30(39)33-28/h6-11,17,19H,4-5,12-16,18H2,1-3H3,(H,32,33,39)(H,34,35,40)
InChIKeyUPOOKKMSELOZMK-UHFFFAOYSA-N
MW633.73 g/mol
LogP2.80
Rot. Bonds10

About 12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione

12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione (PubChem CID 135528558) has the molecular formula C31H35N7O6S and a molecular weight of 633.73 g/mol. Its IUPAC name is 12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione.

Molecular Properties

Compound Name12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione
PubChem CID135528558
Molecular FormulaC31H35N7O6S
Molecular Weight633.73 g/mol
Exact Mass633.24
IUPAC Name12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione
SMILESCCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(c(=O)[nH]1)c(=O)[nH]c1nn(Cc3ccc(OC)cc3)cc12
InChIInChI=1S/C31H35N7O6S/c1-4-16-44-25-11-10-22(45(41,42)38-14-12-36(5-2)13-15-38)17-23(25)28-32-27-24-19-37(18-20-6-8-21(43-3)9-7-20)35-29(24)34-31(40)26(27)30(39)33-28/h6-11,17,19H,4-5,12-16,18H2,1-3H3,(H,32,33,39)(H,34,35,40)
InChIKeyUPOOKKMSELOZMK-UHFFFAOYSA-N
XLogP2.80
TPSA155.51 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.73
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione 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

3-ethyl-5-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1-(pyridin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135987361
2-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 172560681
3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide
CID 162443984
5-[2-ethoxy-5-[4-[(2,3,4,5,6-pentadeuteriophenyl)methyl]piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 169437714
2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 142477635
3-ethyl-5-[2-propoxy-5-(4-propylpiperazin-1-yl)sulfonylphenyl]-2-(pyridin-2-ylmethyl)-6H-pyrazolo[4,3-d]pyrimidin-7-one
CID 135548000
(E)-3-[4-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 136645458
1-[3-(6,7-diamino-4-oxo-3H-quinazolin-2-yl)-4-propoxyphenyl]sulfonylpiperidine-4-carboxylic acid
CID 135770588
6-[5-[3-(dimethylamino)pyrrolidin-1-yl]sulfonyl-2-propoxyphenyl]-1-[(4-fluorophenyl)methyl]-7H-imidazo[4,5-g]quinazolin-8-one
CID 135770578
2-[5-(4-methylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-1,7-dihydropurin-6-one
CID 135430829
1-ethyl-4-(4-methoxyphenyl)sulfonylpiperazine
CID 843240
2-[4-[3-(5-ethyl-6-formyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl nitrate
CID 137315704

Frequently Asked Questions

What is the IUPAC name of 12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione?
The IUPAC name of 12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione (CID 135528558) is 12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione.
What is the SMILES notation for 12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione?
The canonical SMILES for 12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione is CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(c(=O)[nH]1)c(=O)[nH]c1nn(Cc3ccc(OC)cc3)cc12.
What is the InChIKey of 12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione?
The InChIKey is UPOOKKMSELOZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O6S/c1-4-16-44-25-11-10-22(45(41,42)38-14-12-36(5-2)13-15-38)17-23(25)28-32-27-24-19-37(18-20-6-8-21(43-3)9-7-20)35-29(24)34-31(40)26(27)30(39)33-28/h6-11,17,19H,4-5,12-16,18H2,1-3H3,(H,32,33,39)(H,34,35,40).
What are the key properties of 12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione?
12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione has a molecular weight of 633.73 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[5-(4-ethylpiperazin-1-yl)sulfonyl-2-propoxyphenyl]-4-[(4-methoxyphenyl)methyl]-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,12-tetraene-8,10-dione is sourced from PubChem (CID 135528558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).