5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol

C24H29N5O5S — CID 4913158

IUPAC5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N4CCN(CCO)CC4)cc3)cc3c(N=O)c(O)[nH]c3c2C1
InChIInChI=1S/C24H29N5O5S/c1-27-7-6-18-19(14-20-22(21(18)15-27)25-24(31)23(20)26-32)16-2-4-17(5-3-16)35(33,34)29-10-8-28(9-11-29)12-13-30/h2-5,14,25,30-31H,6-13,15H2,1H3
InChIKeyVBDIZXYUQYQFBD-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.22
Rot. Bonds6

About 5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol

5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol (PubChem CID 4913158) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is 5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol.

Molecular Properties

Compound Name5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
PubChem CID4913158
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Name5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N4CCN(CCO)CC4)cc3)cc3c(N=O)c(O)[nH]c3c2C1
InChIInChI=1S/C24H29N5O5S/c1-27-7-6-18-19(14-20-22(21(18)15-27)25-24(31)23(20)26-32)16-2-4-17(5-3-16)35(33,34)29-10-8-28(9-11-29)12-13-30/h2-5,14,25,30-31H,6-13,15H2,1H3
InChIKeyVBDIZXYUQYQFBD-UHFFFAOYSA-N
XLogP2.22
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The IUPAC name of 5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol (CID 4913158) is 5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol.
What is the SMILES notation for 5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The canonical SMILES for 5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol is CN1CCc2c(-c3ccc(S(=O)(=O)N4CCN(CCO)CC4)cc3)cc3c(N=O)c(O)[nH]c3c2C1.
What is the InChIKey of 5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
The InChIKey is VBDIZXYUQYQFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-27-7-6-18-19(14-20-22(21(18)15-27)25-24(31)23(20)26-32)16-2-4-17(5-3-16)35(33,34)29-10-8-28(9-11-29)12-13-30/h2-5,14,25,30-31H,6-13,15H2,1H3.
What are the key properties of 5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol?
5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol has a molecular weight of 499.59 g/mol, XLogP of 2.22, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-methyl-3-nitroso-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-2-ol is sourced from PubChem (CID 4913158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).