14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione

C28H21N3O4 — CID 46904476

IUPAC14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione
SMILESCOc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)NC3Cc1ccc(O)cc1
InChIInChI=1S/C28H21N3O4/c1-35-20-10-11-23-21(15-20)28(34)31-25-14-18-5-3-2-4-17(18)13-22(25)27(33)30-24(26(31)29-23)12-16-6-8-19(32)9-7-16/h2-11,13-15,24,32H,12H2,1H3,(H,30,33)
InChIKeyUQFDEHGRVNTACS-UHFFFAOYSA-N
MW463.49 g/mol
LogP4.28
Rot. Bonds3

About 14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione

14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione (PubChem CID 46904476) has the molecular formula C28H21N3O4 and a molecular weight of 463.49 g/mol. Its IUPAC name is 14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione.

Molecular Properties

Compound Name14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione
PubChem CID46904476
Molecular FormulaC28H21N3O4
Molecular Weight463.49 g/mol
Exact Mass463.15
IUPAC Name14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione
SMILESCOc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)NC3Cc1ccc(O)cc1
InChIInChI=1S/C28H21N3O4/c1-35-20-10-11-23-21(15-20)28(34)31-25-14-18-5-3-2-4-17(18)13-22(25)27(33)30-24(26(31)29-23)12-16-6-8-19(32)9-7-16/h2-11,13-15,24,32H,12H2,1H3,(H,30,33)
InChIKeyUQFDEHGRVNTACS-UHFFFAOYSA-N
XLogP4.28
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione?
The IUPAC name of 14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione (CID 46904476) is 14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione.
What is the SMILES notation for 14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione?
The canonical SMILES for 14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione is COc1ccc2nc3n(c(=O)c2c1)-c1cc2ccccc2cc1C(=O)NC3Cc1ccc(O)cc1.
What is the InChIKey of 14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione?
The InChIKey is UQFDEHGRVNTACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O4/c1-35-20-10-11-23-21(15-20)28(34)31-25-14-18-5-3-2-4-17(18)13-22(25)27(33)30-24(26(31)29-23)12-16-6-8-19(32)9-7-16/h2-11,13-15,24,32H,12H2,1H3,(H,30,33).
What are the key properties of 14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione?
14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione has a molecular weight of 463.49 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(4-hydroxyphenyl)methyl]-20-methoxy-1,13,16-triazapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-2,4,6,8,10,15,17(22),18,20-nonaene-12,23-dione is sourced from PubChem (CID 46904476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).