methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate

C28H33NO2 — CID 46945691

IUPACmethyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4c(C)cccc4c3[C@@H]12
InChIInChI=1S/C28H33NO2/c1-16(2)18-11-12-21-20(15-18)24-22(19-10-7-9-17(3)23(19)29-24)25-27(21,4)13-8-14-28(25,5)26(30)31-6/h7,9-12,15-16,25,29H,8,13-14H2,1-6H3/t25-,27-,28-/m1/s1
InChIKeyYREOMDPTBFFMDH-BIYCFNCWSA-N
MW415.58 g/mol
LogP6.98
Rot. Bonds2

About methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate

methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate (PubChem CID 46945691) has the molecular formula C28H33NO2 and a molecular weight of 415.58 g/mol. Its IUPAC name is methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate.

Molecular Properties

Compound Namemethyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate
PubChem CID46945691
Molecular FormulaC28H33NO2
Molecular Weight415.58 g/mol
Exact Mass415.25
IUPAC Namemethyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4c(C)cccc4c3[C@@H]12
InChIInChI=1S/C28H33NO2/c1-16(2)18-11-12-21-20(15-18)24-22(19-10-7-9-17(3)23(19)29-24)25-27(21,4)13-8-14-28(25,5)26(30)31-6/h7,9-12,15-16,25,29H,8,13-14H2,1-6H3/t25-,27-,28-/m1/s1
InChIKeyYREOMDPTBFFMDH-BIYCFNCWSA-N
XLogP6.98
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate?
The IUPAC name of methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate (CID 46945691) is methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate.
What is the SMILES notation for methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate?
The canonical SMILES for methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3-c3[nH]c4c(C)cccc4c3[C@@H]12.
What is the InChIKey of methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate?
The InChIKey is YREOMDPTBFFMDH-BIYCFNCWSA-N. The full InChI is InChI=1S/C28H33NO2/c1-16(2)18-11-12-21-20(15-18)24-22(19-10-7-9-17(3)23(19)29-24)25-27(21,4)13-8-14-28(25,5)26(30)31-6/h7,9-12,15-16,25,29H,8,13-14H2,1-6H3/t25-,27-,28-/m1/s1.
What are the key properties of methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate?
methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate has a molecular weight of 415.58 g/mol, XLogP of 6.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S,12R,13S)-8,12,19-trimethyl-4-propan-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,15,17,19-heptaene-12-carboxylate is sourced from PubChem (CID 46945691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).