4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate

C29H32N4O6 — CID 164624228

IUPAC4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CCC(=O)OCCN5CCOCC5)cc34)C21
InChIInChI=1S/C29H32N4O6/c1-31-24-5-3-2-4-21(24)29(36)33-11-10-20-22-18-19(6-7-23(22)30-27(20)28(31)33)39-26(35)9-8-25(34)38-17-14-32-12-15-37-16-13-32/h2-7,18,28,30H,8-17H2,1H3
InChIKeyWHMAGSWXYWFXCP-UHFFFAOYSA-N
MW532.60 g/mol
LogP2.88
Rot. Bonds7

About 4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate

4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate (PubChem CID 164624228) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is 4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate.

Molecular Properties

Compound Name4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate
PubChem CID164624228
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Name4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate
SMILESCN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CCC(=O)OCCN5CCOCC5)cc34)C21
InChIInChI=1S/C29H32N4O6/c1-31-24-5-3-2-4-21(24)29(36)33-11-10-20-22-18-19(6-7-23(22)30-27(20)28(31)33)39-26(35)9-8-25(34)38-17-14-32-12-15-37-16-13-32/h2-7,18,28,30H,8-17H2,1H3
InChIKeyWHMAGSWXYWFXCP-UHFFFAOYSA-N
XLogP2.88
TPSA104.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate?
The IUPAC name of 4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate (CID 164624228) is 4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate.
What is the SMILES notation for 4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate?
The canonical SMILES for 4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate is CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccc(OC(=O)CCC(=O)OCCN5CCOCC5)cc34)C21.
What is the InChIKey of 4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate?
The InChIKey is WHMAGSWXYWFXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-31-24-5-3-2-4-21(24)29(36)33-11-10-20-22-18-19(6-7-23(22)30-27(20)28(31)33)39-26(35)9-8-25(34)38-17-14-32-12-15-37-16-13-32/h2-7,18,28,30H,8-17H2,1H3.
What are the key properties of 4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate?
4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate has a molecular weight of 532.60 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(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) 1-O-(2-morpholin-4-ylethyl) butanedioate is sourced from PubChem (CID 164624228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).