2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide

C28H27N5O3 — CID 164617238

IUPAC2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(NC(=O)C(N)Cc5ccc(O)cc5)cc34)C21
InChIInChI=1S/C28H27N5O3/c1-32-24-5-3-2-4-20(24)28(36)33-13-12-19-21-15-17(8-11-23(21)31-25(19)27(32)33)30-26(35)22(29)14-16-6-9-18(34)10-7-16/h2-11,15,22,27,31,34H,12-14,29H2,1H3,(H,30,35)
InChIKeyMSFFFVLWIZTXKD-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.53
Rot. Bonds4

About 2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide

2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide (PubChem CID 164617238) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide
PubChem CID164617238
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(NC(=O)C(N)Cc5ccc(O)cc5)cc34)C21
InChIInChI=1S/C28H27N5O3/c1-32-24-5-3-2-4-20(24)28(36)33-13-12-19-21-15-17(8-11-23(21)31-25(19)27(32)33)30-26(35)22(29)14-16-6-9-18(34)10-7-16/h2-11,15,22,27,31,34H,12-14,29H2,1H3,(H,30,35)
InChIKeyMSFFFVLWIZTXKD-UHFFFAOYSA-N
XLogP3.53
TPSA114.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide (CID 164617238) is 2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide is CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(NC(=O)C(N)Cc5ccc(O)cc5)cc34)C21.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide?
The InChIKey is MSFFFVLWIZTXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-32-24-5-3-2-4-20(24)28(36)33-13-12-19-21-15-17(8-11-23(21)31-25(19)27(32)33)30-26(35)22(29)14-16-6-9-18(34)10-7-16/h2-11,15,22,27,31,34H,12-14,29H2,1H3,(H,30,35).
What are the key properties of 2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide?
2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide has a molecular weight of 481.56 g/mol, XLogP of 3.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)-N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)propanamide is sourced from PubChem (CID 164617238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).