17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione

C25H22N6O3 — CID 122470003

IUPAC17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione
SMILESCn1cc2c(n1)C(=O)NCCc1cccc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C25H22N6O3/c1-30-15-21-23(29-30)25(34)26-11-10-16-4-2-6-18(12-16)20-8-9-22(32)31(28-20)14-17-5-3-7-19(13-17)24(33)27-21/h2-9,12-13,15H,10-11,14H2,1H3,(H,26,34)(H,27,33)
InChIKeyZZPZTQIZEUBASL-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.23
Rot. Bonds

About 17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione

17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione (PubChem CID 122470003) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione.

Molecular Properties

Compound Name17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione
PubChem CID122470003
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione
SMILESCn1cc2c(n1)C(=O)NCCc1cccc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C25H22N6O3/c1-30-15-21-23(29-30)25(34)26-11-10-16-4-2-6-18(12-16)20-8-9-22(32)31(28-20)14-17-5-3-7-19(13-17)24(33)27-21/h2-9,12-13,15H,10-11,14H2,1H3,(H,26,34)(H,27,33)
InChIKeyZZPZTQIZEUBASL-UHFFFAOYSA-N
XLogP2.23
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione?
The IUPAC name of 17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione (CID 122470003) is 17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione.
What is the SMILES notation for 17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione?
The canonical SMILES for 17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione is Cn1cc2c(n1)C(=O)NCCc1cccc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.
What is the InChIKey of 17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione?
The InChIKey is ZZPZTQIZEUBASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-30-15-21-23(29-30)25(34)26-11-10-16-4-2-6-18(12-16)20-8-9-22(32)31(28-20)14-17-5-3-7-19(13-17)24(33)27-21/h2-9,12-13,15H,10-11,14H2,1H3,(H,26,34)(H,27,33).
What are the key properties of 17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione?
17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione has a molecular weight of 454.49 g/mol, XLogP of 2.23, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-6,14,17,18,21,30-hexazapentacyclo[22.3.1.12,6.18,12.015,19]triaconta-1(27),2(30),3,8(29),9,11,15,18,24(28),25-decaene-5,13,20-trione is sourced from PubChem (CID 122470003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).