10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C21H23N5O — CID 58382321

IUPAC10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc(-c2nc(CN3CCCCC3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C21H23N5O/c1-27-16-7-5-15(6-8-16)20-18-13-23-21-17(9-10-22-21)26(18)19(24-20)14-25-11-3-2-4-12-25/h5-10,13,22H,2-4,11-12,14H2,1H3
InChIKeyDHTGUPXUFTZDHS-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.87
Rot. Bonds4

About 10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58382321) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58382321
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc(-c2nc(CN3CCCCC3)n3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C21H23N5O/c1-27-16-7-5-15(6-8-16)20-18-13-23-21-17(9-10-22-21)26(18)19(24-20)14-25-11-3-2-4-12-25/h5-10,13,22H,2-4,11-12,14H2,1H3
InChIKeyDHTGUPXUFTZDHS-UHFFFAOYSA-N
XLogP3.87
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58382321) is 10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is COc1ccc(-c2nc(CN3CCCCC3)n3c2cnc2[nH]ccc23)cc1.
What is the InChIKey of 10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is DHTGUPXUFTZDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-27-16-7-5-15(6-8-16)20-18-13-23-21-17(9-10-22-21)26(18)19(24-20)14-25-11-3-2-4-12-25/h5-10,13,22H,2-4,11-12,14H2,1H3.
What are the key properties of 10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 361.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxyphenyl)-12-(piperidin-1-ylmethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58382321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).