2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid

C28H33ClN4O5 — CID 144908150

IUPAC2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid
SMILESCc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OC/C=C/CCOc1cc(Cl)ccc1COC3
InChIInChI=1S/C28H33ClN4O5/c1-19-23(16-26(34)35)27-32-10-8-28(2,9-11-32)38-13-5-3-4-12-37-24-14-21(29)7-6-20(24)17-36-18-22-15-25(30-19)33(27)31-22/h3,5-7,14-15H,4,8-13,16-18H2,1-2H3,(H,34,35)/b5-3+
InChIKeyBIMSWOMJGVDAEG-HWKANZROSA-N
MW541.05 g/mol
LogP4.75
Rot. Bonds2

About 2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid

2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid (PubChem CID 144908150) has the molecular formula C28H33ClN4O5 and a molecular weight of 541.05 g/mol. Its IUPAC name is 2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid
PubChem CID144908150
Molecular FormulaC28H33ClN4O5
Molecular Weight541.05 g/mol
Exact Mass540.21
IUPAC Name2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid
SMILESCc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OC/C=C/CCOc1cc(Cl)ccc1COC3
InChIInChI=1S/C28H33ClN4O5/c1-19-23(16-26(34)35)27-32-10-8-28(2,9-11-32)38-13-5-3-4-12-37-24-14-21(29)7-6-20(24)17-36-18-22-15-25(30-19)33(27)31-22/h3,5-7,14-15H,4,8-13,16-18H2,1-2H3,(H,34,35)/b5-3+
InChIKeyBIMSWOMJGVDAEG-HWKANZROSA-N
XLogP4.75
TPSA98.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.05
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid?
The IUPAC name of 2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid (CID 144908150) is 2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid.
What is the SMILES notation for 2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid?
The canonical SMILES for 2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid is Cc1nc2cc3nn2c(c1CC(=O)O)N1CCC(C)(CC1)OC/C=C/CCOc1cc(Cl)ccc1COC3.
What is the InChIKey of 2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid?
The InChIKey is BIMSWOMJGVDAEG-HWKANZROSA-N. The full InChI is InChI=1S/C28H33ClN4O5/c1-19-23(16-26(34)35)27-32-10-8-28(2,9-11-32)38-13-5-3-4-12-37-24-14-21(29)7-6-20(24)17-36-18-22-15-25(30-19)33(27)31-22/h3,5-7,14-15H,4,8-13,16-18H2,1-2H3,(H,34,35)/b5-3+.
What are the key properties of 2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid?
2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid has a molecular weight of 541.05 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(22Z)-16-chloro-4,26-dimethyl-11,19,25-trioxa-1,5,7,8-tetrazapentacyclo[24.2.2.16,9.02,7.013,18]hentriaconta-2,4,6(31),8,13(18),14,16,22-octaen-3-yl]acetic acid is sourced from PubChem (CID 144908150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).