7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C18H21N5O3 — CID 12671234

IUPAC7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCOc1cc(CN2CCc3c(C)nc4ncnn4c32)cc(OC)c1OC
InChIInChI=1S/C18H21N5O3/c1-11-13-5-6-22(17(13)23-18(21-11)19-10-20-23)9-12-7-14(24-2)16(26-4)15(8-12)25-3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyQRFBDXVAMLIXSY-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.02
Rot. Bonds5

About 7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671234) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671234
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCOc1cc(CN2CCc3c(C)nc4ncnn4c32)cc(OC)c1OC
InChIInChI=1S/C18H21N5O3/c1-11-13-5-6-22(17(13)23-18(21-11)19-10-20-23)9-12-7-14(24-2)16(26-4)15(8-12)25-3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyQRFBDXVAMLIXSY-UHFFFAOYSA-N
XLogP2.02
TPSA74.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671234) is 7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is COc1cc(CN2CCc3c(C)nc4ncnn4c32)cc(OC)c1OC.
What is the InChIKey of 7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is QRFBDXVAMLIXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-11-13-5-6-22(17(13)23-18(21-11)19-10-20-23)9-12-7-14(24-2)16(26-4)15(8-12)25-3/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of 7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 355.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 12671234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).