5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde

C17H19ClN6O2 — CID 177246636

IUPAC5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
SMILESCC[C@]12CNc3nnc(Cl)cc3N1C[C@H](Oc1ncc(C=O)nc1C)C2
InChIInChI=1S/C17H19ClN6O2/c1-3-17-5-12(26-16-10(2)21-11(8-25)6-19-16)7-24(17)13-4-14(18)22-23-15(13)20-9-17/h4,6,8,12H,3,5,7,9H2,1-2H3,(H,20,23)/t12-,17+/m1/s1
InChIKeyUPUGSBSXOMMLDM-PXAZEXFGSA-N
MW374.83 g/mol
LogP2.27
Rot. Bonds4

About 5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde

5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde (PubChem CID 177246636) has the molecular formula C17H19ClN6O2 and a molecular weight of 374.83 g/mol. Its IUPAC name is 5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde.

Molecular Properties

Compound Name5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
PubChem CID177246636
Molecular FormulaC17H19ClN6O2
Molecular Weight374.83 g/mol
Exact Mass374.13
IUPAC Name5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde
SMILESCC[C@]12CNc3nnc(Cl)cc3N1C[C@H](Oc1ncc(C=O)nc1C)C2
InChIInChI=1S/C17H19ClN6O2/c1-3-17-5-12(26-16-10(2)21-11(8-25)6-19-16)7-24(17)13-4-14(18)22-23-15(13)20-9-17/h4,6,8,12H,3,5,7,9H2,1-2H3,(H,20,23)/t12-,17+/m1/s1
InChIKeyUPUGSBSXOMMLDM-PXAZEXFGSA-N
XLogP2.27
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde?
The IUPAC name of 5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde (CID 177246636) is 5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde.
What is the SMILES notation for 5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde?
The canonical SMILES for 5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde is CC[C@]12CNc3nnc(Cl)cc3N1C[C@H](Oc1ncc(C=O)nc1C)C2.
What is the InChIKey of 5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde?
The InChIKey is UPUGSBSXOMMLDM-PXAZEXFGSA-N. The full InChI is InChI=1S/C17H19ClN6O2/c1-3-17-5-12(26-16-10(2)21-11(8-25)6-19-16)7-24(17)13-4-14(18)22-23-15(13)20-9-17/h4,6,8,12H,3,5,7,9H2,1-2H3,(H,20,23)/t12-,17+/m1/s1.
What are the key properties of 5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde?
5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde has a molecular weight of 374.83 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4R,6S)-12-chloro-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-yl]oxy]-6-methylpyrazine-2-carbaldehyde is sourced from PubChem (CID 177246636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).