N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

C24H23N5O3S — CID 53310262

IUPACN-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(N4CCN(c5cccnc5)CC4)cc3c(=O)c2c1
InChIInChI=1S/C24H23N5O3S/c1-33(31,32)27-18-6-4-17-5-7-23-22(24(30)21(17)13-18)14-20(16-26-23)29-11-9-28(10-12-29)19-3-2-8-25-15-19/h2-8,13-16,27H,9-12H2,1H3
InChIKeyONJZQISPOVLZPG-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.84
Rot. Bonds4

About N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (PubChem CID 53310262) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
PubChem CID53310262
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC NameN-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(N4CCN(c5cccnc5)CC4)cc3c(=O)c2c1
InChIInChI=1S/C24H23N5O3S/c1-33(31,32)27-18-6-4-17-5-7-23-22(24(30)21(17)13-18)14-20(16-26-23)29-11-9-28(10-12-29)19-3-2-8-25-15-19/h2-8,13-16,27H,9-12H2,1H3
InChIKeyONJZQISPOVLZPG-UHFFFAOYSA-N
XLogP2.84
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The IUPAC name of N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (CID 53310262) is N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.
What is the SMILES notation for N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The canonical SMILES for N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2ccc3ncc(N4CCN(c5cccnc5)CC4)cc3c(=O)c2c1.
What is the InChIKey of N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The InChIKey is ONJZQISPOVLZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-33(31,32)27-18-6-4-17-5-7-23-22(24(30)21(17)13-18)14-20(16-26-23)29-11-9-28(10-12-29)19-3-2-8-25-15-19/h2-8,13-16,27H,9-12H2,1H3.
What are the key properties of N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide has a molecular weight of 461.55 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-5-(4-pyridin-3-ylpiperazin-1-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is sourced from PubChem (CID 53310262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).