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

C26H16N4O3 — CID 44576335

IUPAC20-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
SMILESO=C1NC(=O)c2c1c1c3ccc(OCc4ccccc4)cc3[nH]c1c1[nH]c3ccncc3c21
InChIInChI=1S/C26H16N4O3/c31-25-21-19-15-7-6-14(33-12-13-4-2-1-3-5-13)10-18(15)29-23(19)24-20(22(21)26(32)30-25)16-11-27-9-8-17(16)28-24/h1-11,28-29H,12H2,(H,30,31,32)
InChIKeyMHKJVRFSWIHODA-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.81
Rot. Bonds3

About 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

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 44576335) has the molecular formula C26H16N4O3 and a molecular weight of 432.44 g/mol. Its IUPAC name is 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 Name20-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 CID44576335
Molecular FormulaC26H16N4O3
Molecular Weight432.44 g/mol
Exact Mass432.12
IUPAC Name20-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
SMILESO=C1NC(=O)c2c1c1c3ccc(OCc4ccccc4)cc3[nH]c1c1[nH]c3ccncc3c21
InChIInChI=1S/C26H16N4O3/c31-25-21-19-15-7-6-14(33-12-13-4-2-1-3-5-13)10-18(15)29-23(19)24-20(22(21)26(32)30-25)16-11-27-9-8-17(16)28-24/h1-11,28-29H,12H2,(H,30,31,32)
InChIKeyMHKJVRFSWIHODA-UHFFFAOYSA-N
XLogP4.81
TPSA99.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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 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 44576335) is 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 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 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 O=C1NC(=O)c2c1c1c3ccc(OCc4ccccc4)cc3[nH]c1c1[nH]c3ccncc3c21.
What is the InChIKey of 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 MHKJVRFSWIHODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4O3/c31-25-21-19-15-7-6-14(33-12-13-4-2-1-3-5-13)10-18(15)29-23(19)24-20(22(21)26(32)30-25)16-11-27-9-8-17(16)28-24/h1-11,28-29H,12H2,(H,30,31,32).
What are the key properties of 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?
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 432.44 g/mol, XLogP of 4.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 44576335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).