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

C29H28N6O3S — CID 71601483

IUPAC1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide
SMILESO=c1c2cc(CS(=O)(=O)NCc3ccccn3)ccc2ccc2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C29H28N6O3S/c36-29-26-13-20(19-39(37,38)34-17-24-3-1-2-10-31-24)4-5-21(26)6-7-28-27(29)14-22(15-32-28)23-16-33-35(18-23)25-8-11-30-12-9-25/h1-7,10,13-16,18,25,30,34H,8-9,11-12,17,19H2
InChIKeyGVFOWLBJJRVCFI-UHFFFAOYSA-N
MW540.65 g/mol
LogP3.55
Rot. Bonds7

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

1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide (PubChem CID 71601483) has the molecular formula C29H28N6O3S and a molecular weight of 540.65 g/mol. Its IUPAC name is 1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide
PubChem CID71601483
Molecular FormulaC29H28N6O3S
Molecular Weight540.65 g/mol
Exact Mass540.19
IUPAC Name1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide
SMILESO=c1c2cc(CS(=O)(=O)NCc3ccccn3)ccc2ccc2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C29H28N6O3S/c36-29-26-13-20(19-39(37,38)34-17-24-3-1-2-10-31-24)4-5-21(26)6-7-28-27(29)14-22(15-32-28)23-16-33-35(18-23)25-8-11-30-12-9-25/h1-7,10,13-16,18,25,30,34H,8-9,11-12,17,19H2
InChIKeyGVFOWLBJJRVCFI-UHFFFAOYSA-N
XLogP3.55
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide?
The IUPAC name of 1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide (CID 71601483) is 1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide is O=c1c2cc(CS(=O)(=O)NCc3ccccn3)ccc2ccc2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of 1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide?
The InChIKey is GVFOWLBJJRVCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3S/c36-29-26-13-20(19-39(37,38)34-17-24-3-1-2-10-31-24)4-5-21(26)6-7-28-27(29)14-22(15-32-28)23-16-33-35(18-23)25-8-11-30-12-9-25/h1-7,10,13-16,18,25,30,34H,8-9,11-12,17,19H2.
What are the key properties of 1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide?
1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide has a molecular weight of 540.65 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-5-(1-piperidin-4-ylpyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide is sourced from PubChem (CID 71601483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).