N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C24H31N5O3S — CID 71817668

IUPACN-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)N1Cc2ccncc2C1
InChIInChI=1S/C24H31N5O3S/c30-24(28-17-20-7-10-25-16-21(20)18-28)26-15-19-3-5-23(6-4-19)33(31,32)29-13-8-22(9-14-29)27-11-1-2-12-27/h3-7,10,16,22H,1-2,8-9,11-15,17-18H2,(H,26,30)
InChIKeyCKEMRULMINKIFO-UHFFFAOYSA-N
MW469.61 g/mol
LogP2.56
Rot. Bonds5

About N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 71817668) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID71817668
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC NameN-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)N1Cc2ccncc2C1
InChIInChI=1S/C24H31N5O3S/c30-24(28-17-20-7-10-25-16-21(20)18-28)26-15-19-3-5-23(6-4-19)33(31,32)29-13-8-22(9-14-29)27-11-1-2-12-27/h3-7,10,16,22H,1-2,8-9,11-15,17-18H2,(H,26,30)
InChIKeyCKEMRULMINKIFO-UHFFFAOYSA-N
XLogP2.56
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 71817668) is N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)N1Cc2ccncc2C1.
What is the InChIKey of N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is CKEMRULMINKIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c30-24(28-17-20-7-10-25-16-21(20)18-28)26-15-19-3-5-23(6-4-19)33(31,32)29-13-8-22(9-14-29)27-11-1-2-12-27/h3-7,10,16,22H,1-2,8-9,11-15,17-18H2,(H,26,30).
What are the key properties of N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 71817668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).