methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate

C29H25ClN2O3 — CID 57334862

IUPACmethyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate
SMILESCOC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N1[C@@H]1c3ccccc3OC[C@@H]1C2
InChIInChI=1S/C29H25ClN2O3/c1-34-28(33)29-14-18-16-35-24-9-5-3-7-21(24)26(18)32(29)27(17-10-12-19(30)13-11-17)25-22(15-29)20-6-2-4-8-23(20)31-25/h2-13,18,26-27,31H,14-16H2,1H3/t18-,26-,27+,29-/m0/s1
InChIKeyKMIJKWSPAATDPU-CMQCACGMSA-N
MW484.98 g/mol
LogP5.83
Rot. Bonds2

About methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate

methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate (PubChem CID 57334862) has the molecular formula C29H25ClN2O3 and a molecular weight of 484.98 g/mol. Its IUPAC name is methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate.

Molecular Properties

Compound Namemethyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate
PubChem CID57334862
Molecular FormulaC29H25ClN2O3
Molecular Weight484.98 g/mol
Exact Mass484.16
IUPAC Namemethyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate
SMILESCOC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N1[C@@H]1c3ccccc3OC[C@@H]1C2
InChIInChI=1S/C29H25ClN2O3/c1-34-28(33)29-14-18-16-35-24-9-5-3-7-21(24)26(18)32(29)27(17-10-12-19(30)13-11-17)25-22(15-29)20-6-2-4-8-23(20)31-25/h2-13,18,26-27,31H,14-16H2,1H3/t18-,26-,27+,29-/m0/s1
InChIKeyKMIJKWSPAATDPU-CMQCACGMSA-N
XLogP5.83
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.98
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate?
The IUPAC name of methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate (CID 57334862) is methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate.
What is the SMILES notation for methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate?
The canonical SMILES for methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate is COC(=O)[C@]12Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3)N1[C@@H]1c3ccccc3OC[C@@H]1C2.
What is the InChIKey of methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate?
The InChIKey is KMIJKWSPAATDPU-CMQCACGMSA-N. The full InChI is InChI=1S/C29H25ClN2O3/c1-34-28(33)29-14-18-16-35-24-9-5-3-7-21(24)26(18)32(29)27(17-10-12-19(30)13-11-17)25-22(15-29)20-6-2-4-8-23(20)31-25/h2-13,18,26-27,31H,14-16H2,1H3/t18-,26-,27+,29-/m0/s1.
What are the key properties of methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate?
methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate has a molecular weight of 484.98 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,11R,13S,24R)-24-(4-chlorophenyl)-9-oxa-1,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-3,5,7,15(23),16,18,20-heptaene-13-carboxylate is sourced from PubChem (CID 57334862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).