N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide

C30H35N5O4S — CID 162773030

IUPACN-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide
SMILESCc1ccc(C(O)c2cc3c(cn2)CN(S(=O)(=O)c2ccc(NC(=O)C4CC4)cc2)C3)cc1N1CCN(C)CC1
InChIInChI=1S/C30H35N5O4S/c1-20-3-4-22(16-28(20)34-13-11-33(2)12-14-34)29(36)27-15-23-18-35(19-24(23)17-31-27)40(38,39)26-9-7-25(8-10-26)32-30(37)21-5-6-21/h3-4,7-10,15-17,21,29,36H,5-6,11-14,18-19H2,1-2H3,(H,32,37)
InChIKeyBTZKEUCOIQBJLJ-UHFFFAOYSA-N
MW561.71 g/mol
LogP3.28
Rot. Bonds7

About N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide

N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide (PubChem CID 162773030) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide
PubChem CID162773030
Molecular FormulaC30H35N5O4S
Molecular Weight561.71 g/mol
Exact Mass561.24
IUPAC NameN-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide
SMILESCc1ccc(C(O)c2cc3c(cn2)CN(S(=O)(=O)c2ccc(NC(=O)C4CC4)cc2)C3)cc1N1CCN(C)CC1
InChIInChI=1S/C30H35N5O4S/c1-20-3-4-22(16-28(20)34-13-11-33(2)12-14-34)29(36)27-15-23-18-35(19-24(23)17-31-27)40(38,39)26-9-7-25(8-10-26)32-30(37)21-5-6-21/h3-4,7-10,15-17,21,29,36H,5-6,11-14,18-19H2,1-2H3,(H,32,37)
InChIKeyBTZKEUCOIQBJLJ-UHFFFAOYSA-N
XLogP3.28
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.71
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide (CID 162773030) is N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide is Cc1ccc(C(O)c2cc3c(cn2)CN(S(=O)(=O)c2ccc(NC(=O)C4CC4)cc2)C3)cc1N1CCN(C)CC1.
What is the InChIKey of N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide?
The InChIKey is BTZKEUCOIQBJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-20-3-4-22(16-28(20)34-13-11-33(2)12-14-34)29(36)27-15-23-18-35(19-24(23)17-31-27)40(38,39)26-9-7-25(8-10-26)32-30(37)21-5-6-21/h3-4,7-10,15-17,21,29,36H,5-6,11-14,18-19H2,1-2H3,(H,32,37).
What are the key properties of N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide?
N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide has a molecular weight of 561.71 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[hydroxy-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl]sulfonyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 162773030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).