17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione

C23H19N7O3 — CID 122470030

IUPAC17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione
SMILESCn1cc2c(n1)C(=O)NCc1cncc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C23H19N7O3/c1-29-13-19-21(28-29)23(33)25-10-15-8-17(11-24-9-15)18-5-6-20(31)30(27-18)12-14-3-2-4-16(7-14)22(32)26-19/h2-9,11,13H,10,12H2,1H3,(H,25,33)(H,26,32)
InChIKeyOWGPCYDHMUISML-UHFFFAOYSA-N
MW441.45 g/mol
LogP1.58
Rot. Bonds

About 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione

17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione (PubChem CID 122470030) has the molecular formula C23H19N7O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione.

Molecular Properties

Compound Name17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione
PubChem CID122470030
Molecular FormulaC23H19N7O3
Molecular Weight441.45 g/mol
Exact Mass441.15
IUPAC Name17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione
SMILESCn1cc2c(n1)C(=O)NCc1cncc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2
InChIInChI=1S/C23H19N7O3/c1-29-13-19-21(28-29)23(33)25-10-15-8-17(11-24-9-15)18-5-6-20(31)30(27-18)12-14-3-2-4-16(7-14)22(32)26-19/h2-9,11,13H,10,12H2,1H3,(H,25,33)(H,26,32)
InChIKeyOWGPCYDHMUISML-UHFFFAOYSA-N
XLogP1.58
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione?
The IUPAC name of 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione (CID 122470030) is 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione.
What is the SMILES notation for 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione?
The canonical SMILES for 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione is Cn1cc2c(n1)C(=O)NCc1cncc(c1)-c1ccc(=O)n(n1)Cc1cccc(c1)C(=O)N2.
What is the InChIKey of 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione?
The InChIKey is OWGPCYDHMUISML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O3/c1-29-13-19-21(28-29)23(33)25-10-15-8-17(11-24-9-15)18-5-6-20(31)30(27-18)12-14-3-2-4-16(7-14)22(32)26-19/h2-9,11,13H,10,12H2,1H3,(H,25,33)(H,26,32).
What are the key properties of 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione?
17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione has a molecular weight of 441.45 g/mol, XLogP of 1.58, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-6,14,17,18,21,25,29-heptazapentacyclo[21.3.1.12,6.18,12.015,19]nonacosa-1(26),2(29),3,8(28),9,11,15,18,23(27),24-decaene-5,13,20-trione is sourced from PubChem (CID 122470030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).