hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate

C34H33NO12 — CID 15759127

IUPAChexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]23C4=C([C@H]1[C@@H](C(=O)OC)[C@@]2(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)N3c1ccc(C)cc1)[C@H]1C=C[C@@H]4C1
InChIInChI=1S/C34H33NO12/c1-15-8-12-18(13-9-15)35-26(31(40)46-6)25(30(39)45-5)33(32(41)47-7)23(28(37)43-3)20-19-16-10-11-17(14-16)22(19)34(33,35)24(29(38)44-4)21(20)27(36)42-2/h8-13,16-17,20,23H,14H2,1-7H3/t16-,17+,20+,23-,33-,34+/m0/s1
InChIKeyFXVRARFZGCLJAM-OPAPLFDGSA-N
MW647.63 g/mol
LogP1.89
Rot. Bonds7

About hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate

hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate (PubChem CID 15759127) has the molecular formula C34H33NO12 and a molecular weight of 647.63 g/mol. Its IUPAC name is hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate.

Molecular Properties

Compound Namehexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate
PubChem CID15759127
Molecular FormulaC34H33NO12
Molecular Weight647.63 g/mol
Exact Mass647.20
IUPAC Namehexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]23C4=C([C@H]1[C@@H](C(=O)OC)[C@@]2(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)N3c1ccc(C)cc1)[C@H]1C=C[C@@H]4C1
InChIInChI=1S/C34H33NO12/c1-15-8-12-18(13-9-15)35-26(31(40)46-6)25(30(39)45-5)33(32(41)47-7)23(28(37)43-3)20-19-16-10-11-17(14-16)22(19)34(33,35)24(29(38)44-4)21(20)27(36)42-2/h8-13,16-17,20,23H,14H2,1-7H3/t16-,17+,20+,23-,33-,34+/m0/s1
InChIKeyFXVRARFZGCLJAM-OPAPLFDGSA-N
XLogP1.89
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.63
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate with MolForge

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Related Compounds

Benzo[f]cyclopenta[a]quinolizine-6,7,7a,8,9,10(8H)-hexacarboxylic acid, 6,7-dihydro-, hexamethyl ester
CID 634629
tetramethyl 1-(4-methylphenyl)-4-phenyl-4H-pyridine-2,3,5,6-tetracarboxylate
CID 53473534

Frequently Asked Questions

What is the IUPAC name of hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate?
The IUPAC name of hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate (CID 15759127) is hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate.
What is the SMILES notation for hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate?
The canonical SMILES for hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate is COC(=O)C1=C(C(=O)OC)[C@]23C4=C([C@H]1[C@@H](C(=O)OC)[C@@]2(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)N3c1ccc(C)cc1)[C@H]1C=C[C@@H]4C1.
What is the InChIKey of hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate?
The InChIKey is FXVRARFZGCLJAM-OPAPLFDGSA-N. The full InChI is InChI=1S/C34H33NO12/c1-15-8-12-18(13-9-15)35-26(31(40)46-6)25(30(39)45-5)33(32(41)47-7)23(28(37)43-3)20-19-16-10-11-17(14-16)22(19)34(33,35)24(29(38)44-4)21(20)27(36)42-2/h8-13,16-17,20,23H,14H2,1-7H3/t16-,17+,20+,23-,33-,34+/m0/s1.
What are the key properties of hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate?
hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate has a molecular weight of 647.63 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for hexamethyl (1R,3S,6R,8R,9R,10R)-13-(4-methylphenyl)-13-azapentacyclo[6.5.2.13,6.01,10.02,7]hexadeca-2(7),4,11,14-tetraene-9,10,11,12,14,15-hexacarboxylate is sourced from PubChem (CID 15759127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).