6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione

C20H25N5O4 — CID 135118423

IUPAC6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione
SMILESCc1ccc2cc1OCCn1cc(nn1)CCC(=O)NCC1CN(CCO1)C2=O
InChIInChI=1S/C20H25N5O4/c1-14-2-3-15-10-18(14)29-9-7-25-12-16(22-23-25)4-5-19(26)21-11-17-13-24(20(15)27)6-8-28-17/h2-3,10,12,17H,4-9,11,13H2,1H3,(H,21,26)
InChIKeyQQPIMHPEWKUYNW-UHFFFAOYSA-N
MW399.45 g/mol
LogP0.57
Rot. Bonds

About 6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione

6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione (PubChem CID 135118423) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione.

Molecular Properties

Compound Name6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione
PubChem CID135118423
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione
SMILESCc1ccc2cc1OCCn1cc(nn1)CCC(=O)NCC1CN(CCO1)C2=O
InChIInChI=1S/C20H25N5O4/c1-14-2-3-15-10-18(14)29-9-7-25-12-16(22-23-25)4-5-19(26)21-11-17-13-24(20(15)27)6-8-28-17/h2-3,10,12,17H,4-9,11,13H2,1H3,(H,21,26)
InChIKeyQQPIMHPEWKUYNW-UHFFFAOYSA-N
XLogP0.57
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione?
The IUPAC name of 6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione (CID 135118423) is 6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione.
What is the SMILES notation for 6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione?
The canonical SMILES for 6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione is Cc1ccc2cc1OCCn1cc(nn1)CCC(=O)NCC1CN(CCO1)C2=O.
What is the InChIKey of 6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione?
The InChIKey is QQPIMHPEWKUYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-14-2-3-15-10-18(14)29-9-7-25-12-16(22-23-25)4-5-19(26)21-11-17-13-24(20(15)27)6-8-28-17/h2-3,10,12,17H,4-9,11,13H2,1H3,(H,21,26).
What are the key properties of 6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione?
6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione has a molecular weight of 399.45 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8,21-dioxa-1,11,12,13,18-pentazatetracyclo[18.3.1.13,7.111,14]hexacosa-3(26),4,6,12,14(25)-pentaene-2,17-dione is sourced from PubChem (CID 135118423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).