methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate

C28H32N2O4 — CID 101323725

IUPACmethyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
SMILESCOC(=O)C[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)c5ccccc5)[C@@H]4CC1)[C@H]32
InChIInChI=1S/C28H32N2O4/c1-33-21-11-6-10-20-24(21)30(25(32)19-8-4-3-5-9-19)22-12-14-27(18-23(31)34-2)13-7-16-29-17-15-28(20,22)26(27)29/h3-6,8-11,22,26H,7,12-18H2,1-2H3/t22-,26-,27-,28-/m1/s1
InChIKeyRNUCOLZHNNKUIK-ZTHQAGOMSA-N
MW460.57 g/mol
LogP4.17
Rot. Bonds4

About methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate

methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate (PubChem CID 101323725) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
PubChem CID101323725
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Namemethyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
SMILESCOC(=O)C[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)c5ccccc5)[C@@H]4CC1)[C@H]32
InChIInChI=1S/C28H32N2O4/c1-33-21-11-6-10-20-24(21)30(25(32)19-8-4-3-5-9-19)22-12-14-27(18-23(31)34-2)13-7-16-29-17-15-28(20,22)26(27)29/h3-6,8-11,22,26H,7,12-18H2,1-2H3/t22-,26-,27-,28-/m1/s1
InChIKeyRNUCOLZHNNKUIK-ZTHQAGOMSA-N
XLogP4.17
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate with MolForge

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Related Compounds

methyl 2-(8-acetyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-trien-12-yl)acetate
CID 597899
2-[(1R,9R,12R,19R)-8-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol
CID 22216838
1-[(1S,9S,12S,19S)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 102167524
1-[(1R,9S,12R,19R)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one
CID 162922895
1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 162910437
methyl 2-[(1R,9R,12S,19S)-8-formyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]-2-hydroxyacetate
CID 22296074
2-[(1R,9R,12R,19R)-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]ethanol
CID 22212451
6-methoxy-12-phenacyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-17-one
CID 626541
1-[(18Z)-18-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
CID 5372296
methyl (1S,9S,10S,12S,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
CID 10427389
propan-2-yl 2-[(1R,9R,12S,19R)-5,6-dimethoxy-8-methyl-11-methylidene-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate
CID 11037555
1-[(1S,9S,10S,12R,19R)-12-ethyl-6,10-dihydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 3083986

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate?
The IUPAC name of methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate (CID 101323725) is methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate?
The canonical SMILES for methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate is COC(=O)C[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C(=O)c5ccccc5)[C@@H]4CC1)[C@H]32.
What is the InChIKey of methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate?
The InChIKey is RNUCOLZHNNKUIK-ZTHQAGOMSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-33-21-11-6-10-20-24(21)30(25(32)19-8-4-3-5-9-19)22-12-14-27(18-23(31)34-2)13-7-16-29-17-15-28(20,22)26(27)29/h3-6,8-11,22,26H,7,12-18H2,1-2H3/t22-,26-,27-,28-/m1/s1.
What are the key properties of methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate?
methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate has a molecular weight of 460.57 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,9R,12R,19R)-8-benzoyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-12-yl]acetate is sourced from PubChem (CID 101323725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).