(9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione

C21H23N7O2 — CID 140797929

IUPAC(9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione
SMILESCn1cc2c(n1)C(=O)NCC/C=C\CCCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C21H23N7O2/c1-27-14-18-19(26-27)21(30)22-10-5-3-2-4-6-11-28-13-15(12-23-28)16-8-7-9-17(24-16)20(29)25-18/h2-3,7-9,12-14H,4-6,10-11H2,1H3,(H,22,30)(H,25,29)/b3-2-
InChIKeySTMIMTIORZTGHK-IHWYPQMZSA-N
MW405.46 g/mol
LogP2.40
Rot. Bonds

About (9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione

(9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione (PubChem CID 140797929) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is (9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione.

Molecular Properties

Compound Name(9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione
PubChem CID140797929
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name(9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione
SMILESCn1cc2c(n1)C(=O)NCC/C=C\CCCn1cc(cn1)-c1cccc(n1)C(=O)N2
InChIInChI=1S/C21H23N7O2/c1-27-14-18-19(26-27)21(30)22-10-5-3-2-4-6-11-28-13-15(12-23-28)16-8-7-9-17(24-16)20(29)25-18/h2-3,7-9,12-14H,4-6,10-11H2,1H3,(H,22,30)(H,25,29)/b3-2-
InChIKeySTMIMTIORZTGHK-IHWYPQMZSA-N
XLogP2.40
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione?
The IUPAC name of (9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione (CID 140797929) is (9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione.
What is the SMILES notation for (9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione?
The canonical SMILES for (9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione is Cn1cc2c(n1)C(=O)NCC/C=C\CCCn1cc(cn1)-c1cccc(n1)C(=O)N2.
What is the InChIKey of (9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione?
The InChIKey is STMIMTIORZTGHK-IHWYPQMZSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-27-14-18-19(26-27)21(30)22-10-5-3-2-4-6-11-28-13-15(12-23-28)16-8-7-9-17(24-16)20(29)25-18/h2-3,7-9,12-14H,4-6,10-11H2,1H3,(H,22,30)(H,25,29)/b3-2-.
What are the key properties of (9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione?
(9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione has a molecular weight of 405.46 g/mol, XLogP of 2.40, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-17-methyl-4,5,13,16,17,20,26-heptazatetracyclo[20.3.1.12,5.015,19]heptacosa-1(26),2(27),3,9,15,18,22,24-octaene-14,21-dione is sourced from PubChem (CID 140797929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).