13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

C27H18N4O3 — CID 44576325

IUPAC13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCN1C(=O)c2c(c3c4cnccc4[nH]c3c3[nH]c4cc(OCc5ccccc5)ccc4c23)C1=O
InChIInChI=1S/C27H18N4O3/c1-31-26(32)22-20-16-8-7-15(34-13-14-5-3-2-4-6-14)11-19(16)30-24(20)25-21(23(22)27(31)33)17-12-28-10-9-18(17)29-25/h2-12,29-30H,13H2,1H3
InChIKeyJEQHAOHLWJJWCN-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.16
Rot. Bonds3

About 13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione

13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (PubChem CID 44576325) has the molecular formula C27H18N4O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.

Molecular Properties

Compound Name13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID44576325
Molecular FormulaC27H18N4O3
Molecular Weight446.47 g/mol
Exact Mass446.14
IUPAC Name13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
SMILESCN1C(=O)c2c(c3c4cnccc4[nH]c3c3[nH]c4cc(OCc5ccccc5)ccc4c23)C1=O
InChIInChI=1S/C27H18N4O3/c1-31-26(32)22-20-16-8-7-15(34-13-14-5-3-2-4-6-14)11-19(16)30-24(20)25-21(23(22)27(31)33)17-12-28-10-9-18(17)29-25/h2-12,29-30H,13H2,1H3
InChIKeyJEQHAOHLWJJWCN-UHFFFAOYSA-N
XLogP5.16
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The IUPAC name of 13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione (CID 44576325) is 13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione.
What is the SMILES notation for 13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The canonical SMILES for 13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is CN1C(=O)c2c(c3c4cnccc4[nH]c3c3[nH]c4cc(OCc5ccccc5)ccc4c23)C1=O.
What is the InChIKey of 13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
The InChIKey is JEQHAOHLWJJWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O3/c1-31-26(32)22-20-16-8-7-15(34-13-14-5-3-2-4-6-14)11-19(16)30-24(20)25-21(23(22)27(31)33)17-12-28-10-9-18(17)29-25/h2-12,29-30H,13H2,1H3.
What are the key properties of 13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione?
13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione has a molecular weight of 446.47 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-20-phenylmethoxy-3,7,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione is sourced from PubChem (CID 44576325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).