(7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

C22H30N4O2 — CID 167497480

IUPAC(7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESC[C@H]1Cn2nc(C34CCC(COC5CCCCO5)(CC3)C4)cc2-c2cncn21
InChIInChI=1S/C22H30N4O2/c1-16-12-26-17(18-11-23-15-25(16)18)10-19(24-26)22-7-5-21(13-22,6-8-22)14-28-20-4-2-3-9-27-20/h10-11,15-16,20H,2-9,12-14H2,1H3/t16-,20?,21?,22?/m0/s1
InChIKeyGCHLGNIPHNNQCT-XQDFYDKTSA-N
MW382.51 g/mol
LogP4.07
Rot. Bonds4

About (7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

(7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (PubChem CID 167497480) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.

Molecular Properties

Compound Name(7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
PubChem CID167497480
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name(7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESC[C@H]1Cn2nc(C34CCC(COC5CCCCO5)(CC3)C4)cc2-c2cncn21
InChIInChI=1S/C22H30N4O2/c1-16-12-26-17(18-11-23-15-25(16)18)10-19(24-26)22-7-5-21(13-22,6-8-22)14-28-20-4-2-3-9-27-20/h10-11,15-16,20H,2-9,12-14H2,1H3/t16-,20?,21?,22?/m0/s1
InChIKeyGCHLGNIPHNNQCT-XQDFYDKTSA-N
XLogP4.07
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The IUPAC name of (7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (CID 167497480) is (7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.
What is the SMILES notation for (7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The canonical SMILES for (7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is C[C@H]1Cn2nc(C34CCC(COC5CCCCO5)(CC3)C4)cc2-c2cncn21.
What is the InChIKey of (7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The InChIKey is GCHLGNIPHNNQCT-XQDFYDKTSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-16-12-26-17(18-11-23-15-25(16)18)10-19(24-26)22-7-5-21(13-22,6-8-22)14-28-20-4-2-3-9-27-20/h10-11,15-16,20H,2-9,12-14H2,1H3/t16-,20?,21?,22?/m0/s1.
What are the key properties of (7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
(7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene has a molecular weight of 382.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-11-[4-(oxan-2-yloxymethyl)-1-bicyclo[2.2.1]heptanyl]-4,6,9,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is sourced from PubChem (CID 167497480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).