4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene

C23H29N3O — CID 163044165

IUPAC4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene
SMILESCOc1cc2[nH]c1C=C1C=CC(=N1)CCCCCCCCCc1ccc-2[nH]1
InChIInChI=1S/C23H29N3O/c1-27-23-16-21-20-14-13-18(25-20)10-8-6-4-2-3-5-7-9-17-11-12-19(24-17)15-22(23)26-21/h11-16,25-26H,2-10H2,1H3
InChIKeyWSBAYYSUBYBDQS-UHFFFAOYSA-N
MW363.51 g/mol
LogP6.05
Rot. Bonds1

About 4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene

4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene (PubChem CID 163044165) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene.

Molecular Properties

Compound Name4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene
PubChem CID163044165
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene
SMILESCOc1cc2[nH]c1C=C1C=CC(=N1)CCCCCCCCCc1ccc-2[nH]1
InChIInChI=1S/C23H29N3O/c1-27-23-16-21-20-14-13-18(25-20)10-8-6-4-2-3-5-7-9-17-11-12-19(24-17)15-22(23)26-21/h11-16,25-26H,2-10H2,1H3
InChIKeyWSBAYYSUBYBDQS-UHFFFAOYSA-N
XLogP6.05
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene?
The IUPAC name of 4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene (CID 163044165) is 4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene.
What is the SMILES notation for 4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene?
The canonical SMILES for 4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene is COc1cc2[nH]c1C=C1C=CC(=N1)CCCCCCCCCc1ccc-2[nH]1.
What is the InChIKey of 4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene?
The InChIKey is WSBAYYSUBYBDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-27-23-16-21-20-14-13-18(25-20)10-8-6-4-2-3-5-7-9-17-11-12-19(24-17)15-22(23)26-21/h11-16,25-26H,2-10H2,1H3.
What are the key properties of 4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene?
4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene has a molecular weight of 363.51 g/mol, XLogP of 6.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2,4,6,8,10(24),20-heptaene is sourced from PubChem (CID 163044165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).