N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide

C22H27N7O2 — CID 58324370

IUPACN-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1
InChIInChI=1S/C22H27N7O2/c1-23-21(30)16-4-5-19(24-13-16)28-9-7-27(8-10-28)14-15-11-17-20(25-12-15)29-6-2-3-18(29)22(31)26-17/h4-5,11-13,18H,2-3,6-10,14H2,1H3,(H,23,30)(H,26,31)/t18-/m0/s1
InChIKeyPVBIEGJRECSVFB-SFHVURJKSA-N
MW421.51 g/mol
LogP1.08
Rot. Bonds4

About N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide

N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 58324370) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID58324370
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC NameN-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1
InChIInChI=1S/C22H27N7O2/c1-23-21(30)16-4-5-19(24-13-16)28-9-7-27(8-10-28)14-15-11-17-20(25-12-15)29-6-2-3-18(29)22(31)26-17/h4-5,11-13,18H,2-3,6-10,14H2,1H3,(H,23,30)(H,26,31)/t18-/m0/s1
InChIKeyPVBIEGJRECSVFB-SFHVURJKSA-N
XLogP1.08
TPSA93.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide (CID 58324370) is N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3cnc4c(c3)NC(=O)[C@@H]3CCCN43)CC2)nc1.
What is the InChIKey of N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is PVBIEGJRECSVFB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-23-21(30)16-4-5-19(24-13-16)28-9-7-27(8-10-28)14-15-11-17-20(25-12-15)29-6-2-3-18(29)22(31)26-17/h4-5,11-13,18H,2-3,6-10,14H2,1H3,(H,23,30)(H,26,31)/t18-/m0/s1.
What are the key properties of N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide?
N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[4-[[(6S)-7-oxo-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-11-yl]methyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58324370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).