(18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione

C22H25N7O3 — CID 118636266

IUPAC(18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione
SMILESCn1cc2c(n1)C(=O)NCCC/C=C/CCCNc1cc(ccn1)-c1nc(co1)C(=O)N2
InChIInChI=1S/C22H25N7O3/c1-29-13-16-19(28-29)21(31)25-10-7-5-3-2-4-6-9-23-18-12-15(8-11-24-18)22-27-17(14-32-22)20(30)26-16/h2-3,8,11-14H,4-7,9-10H2,1H3,(H,23,24)(H,25,31)(H,26,30)/b3-2+
InChIKeyGZMKWNYXKBCJNY-NSCUHMNNSA-N
MW435.49 g/mol
LogP2.99
Rot. Bonds

About (18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione

(18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione (PubChem CID 118636266) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is (18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione.

Molecular Properties

Compound Name(18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione
PubChem CID118636266
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Name(18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione
SMILESCn1cc2c(n1)C(=O)NCCC/C=C/CCCNc1cc(ccn1)-c1nc(co1)C(=O)N2
InChIInChI=1S/C22H25N7O3/c1-29-13-16-19(28-29)21(31)25-10-7-5-3-2-4-6-9-23-18-12-15(8-11-24-18)22-27-17(14-32-22)20(30)26-16/h2-3,8,11-14H,4-7,9-10H2,1H3,(H,23,24)(H,25,31)(H,26,30)/b3-2+
InChIKeyGZMKWNYXKBCJNY-NSCUHMNNSA-N
XLogP2.99
TPSA126.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione?
The IUPAC name of (18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione (CID 118636266) is (18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione.
What is the SMILES notation for (18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione?
The canonical SMILES for (18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione is Cn1cc2c(n1)C(=O)NCCC/C=C/CCCNc1cc(ccn1)-c1nc(co1)C(=O)N2.
What is the InChIKey of (18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione?
The InChIKey is GZMKWNYXKBCJNY-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-29-13-16-19(28-29)21(31)25-10-7-5-3-2-4-6-9-23-18-12-15(8-11-24-18)22-27-17(14-32-22)20(30)26-16/h2-3,8,11-14H,4-7,9-10H2,1H3,(H,23,24)(H,25,31)(H,26,30)/b3-2+.
What are the key properties of (18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione?
(18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione has a molecular weight of 435.49 g/mol, XLogP of 2.99, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (18E)-10-methyl-3-oxa-7,10,11,14,23,25,29-heptazatetracyclo[22.3.1.12,5.08,12]nonacosa-1(28),2(29),4,8,11,18,24,26-octaene-6,13-dione is sourced from PubChem (CID 118636266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).