methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate

C30H29ClN2O4 — CID 160503406

IUPACmethyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C)cc3)Oc3cc(C)cc(C)c3[C@@]23N=C(CCl)N[C@@]13O
InChIInChI=1S/C30H29ClN2O4/c1-17-10-12-21(13-11-17)28-25(20-8-6-5-7-9-20)26(27(34)36-4)30(35)29(28,32-23(16-31)33-30)24-19(3)14-18(2)15-22(24)37-28/h5-15,25-26,35H,16H2,1-4H3,(H,32,33)/t25-,26+,28+,29-,30-/m1/s1
InChIKeyRDAZURZKSSOENU-YGWVCABGSA-N
MW517.03 g/mol
LogP4.61
Rot. Bonds4

About methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate

methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate (PubChem CID 160503406) has the molecular formula C30H29ClN2O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate
PubChem CID160503406
Molecular FormulaC30H29ClN2O4
Molecular Weight517.03 g/mol
Exact Mass516.18
IUPAC Namemethyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C)cc3)Oc3cc(C)cc(C)c3[C@@]23N=C(CCl)N[C@@]13O
InChIInChI=1S/C30H29ClN2O4/c1-17-10-12-21(13-11-17)28-25(20-8-6-5-7-9-20)26(27(34)36-4)30(35)29(28,32-23(16-31)33-30)24-19(3)14-18(2)15-22(24)37-28/h5-15,25-26,35H,16H2,1-4H3,(H,32,33)/t25-,26+,28+,29-,30-/m1/s1
InChIKeyRDAZURZKSSOENU-YGWVCABGSA-N
XLogP4.61
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.03
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate?
The IUPAC name of methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate (CID 160503406) is methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate?
The canonical SMILES for methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C)cc3)Oc3cc(C)cc(C)c3[C@@]23N=C(CCl)N[C@@]13O.
What is the InChIKey of methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate?
The InChIKey is RDAZURZKSSOENU-YGWVCABGSA-N. The full InChI is InChI=1S/C30H29ClN2O4/c1-17-10-12-21(13-11-17)28-25(20-8-6-5-7-9-20)26(27(34)36-4)30(35)29(28,32-23(16-31)33-30)24-19(3)14-18(2)15-22(24)37-28/h5-15,25-26,35H,16H2,1-4H3,(H,32,33)/t25-,26+,28+,29-,30-/m1/s1.
What are the key properties of methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate?
methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate has a molecular weight of 517.03 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S,11R,12R)-14-(chloromethyl)-12-hydroxy-3,5-dimethyl-9-(4-methylphenyl)-10-phenyl-8-oxa-13,15-diazatetracyclo[7.6.0.01,12.02,7]pentadeca-2,4,6,14-tetraene-11-carboxylate is sourced from PubChem (CID 160503406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).