(5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene

C24H31N3 — CID 57339720

IUPAC(5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene
SMILESCCC1=CC2=N/C1=C/c1ccc([nH]1)CCCCCCCCCc1ccc2[nH]1
InChIInChI=1S/C24H31N3/c1-2-18-16-24-22-15-14-20(26-22)11-9-7-5-3-4-6-8-10-19-12-13-21(25-19)17-23(18)27-24/h12-17,25-26H,2-11H2,1H3/b23-17+
InChIKeyIWCZUNJQRMEDCV-HAVVHWLPSA-N
MW361.53 g/mol
LogP6.35
Rot. Bonds1

About (5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene

(5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene (PubChem CID 57339720) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene.

Molecular Properties

Compound Name(5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene
PubChem CID57339720
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name(5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene
SMILESCCC1=CC2=N/C1=C/c1ccc([nH]1)CCCCCCCCCc1ccc2[nH]1
InChIInChI=1S/C24H31N3/c1-2-18-16-24-22-15-14-20(26-22)11-9-7-5-3-4-6-8-10-19-12-13-21(25-19)17-23(18)27-24/h12-17,25-26H,2-11H2,1H3/b23-17+
InChIKeyIWCZUNJQRMEDCV-HAVVHWLPSA-N
XLogP6.35
TPSA43.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene?
The IUPAC name of (5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene (CID 57339720) is (5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene.
What is the SMILES notation for (5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene?
The canonical SMILES for (5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene is CCC1=CC2=N/C1=C/c1ccc([nH]1)CCCCCCCCCc1ccc2[nH]1.
What is the InChIKey of (5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene?
The InChIKey is IWCZUNJQRMEDCV-HAVVHWLPSA-N. The full InChI is InChI=1S/C24H31N3/c1-2-18-16-24-22-15-14-20(26-22)11-9-7-5-3-4-6-8-10-19-12-13-21(25-19)17-23(18)27-24/h12-17,25-26H,2-11H2,1H3/b23-17+.
What are the key properties of (5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene?
(5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene has a molecular weight of 361.53 g/mol, XLogP of 6.35, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-ethyl-23,24,25-triazatetracyclo[18.2.1.12,5.17,10]pentacosa-1(22),2(25),3,5,7,9,20-heptaene is sourced from PubChem (CID 57339720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).