methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

C29H35N3O4 — CID 127034792

IUPACmethyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
SMILESCCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc(N)cc3OC)C2)C1
InChIInChI=1S/C29H35N3O4/c1-5-18-12-19-15-29(28(33)36-4,26-24(34-2)13-20(30)14-25(26)35-3)27-22(10-11-32(16-18)17-19)21-8-6-7-9-23(21)31-27/h6-9,12-14,19,31H,5,10-11,15-17,30H2,1-4H3/t19-,29+/m1/s1
InChIKeyNIDKKAZLKCGSCN-XBBWARJSSA-N
MW489.62 g/mol
LogP4.44
Rot. Bonds5

About methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (PubChem CID 127034792) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate.

Molecular Properties

Compound Namemethyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
PubChem CID127034792
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Namemethyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
SMILESCCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc(N)cc3OC)C2)C1
InChIInChI=1S/C29H35N3O4/c1-5-18-12-19-15-29(28(33)36-4,26-24(34-2)13-20(30)14-25(26)35-3)27-22(10-11-32(16-18)17-19)21-8-6-7-9-23(21)31-27/h6-9,12-14,19,31H,5,10-11,15-17,30H2,1-4H3/t19-,29+/m1/s1
InChIKeyNIDKKAZLKCGSCN-XBBWARJSSA-N
XLogP4.44
TPSA89.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate with MolForge

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Related Compounds

methyl (1R,10S,12R)-11-acetyloxy-12-ethyl-4-[(13S)-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 146158777
methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 100950916
methyl (13S,15R)-13-[(9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-10-[(methoxycarbonylamino)methyl]-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 23661641
methyl (13S,15R)-13-[(1R,9R,10R,11R,12R)-11-acetyloxy-10-(ethoxymethyl)-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 59315637
methyl (13S,15R)-13-[(1R,9R,10R,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-(propanoyloxymethyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 25135934
methyl (1R,9R,11R,19R)-11-acetyloxy-13-ethyl-4-(16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CID 70960886
methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[2-(propanoylamino)ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 71455668
methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[(2-methylpropanoylamino)methyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 59315632
methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 59315688
methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-hydroxy-5-methoxy-8-methyl-10-[2-[(4-methylbenzoyl)amino]ethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 71450282
methyl (13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(2-methylsulfanylethylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate;sulfuric acid
CID 11969559
methyl (13S,15S)-13-[(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-10-[2-[(2-fluorobenzoyl)amino]ethyl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
CID 71459323

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?
The IUPAC name of methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (CID 127034792) is methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate.
What is the SMILES notation for methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?
The canonical SMILES for methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate is CCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3c(OC)cc(N)cc3OC)C2)C1.
What is the InChIKey of methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?
The InChIKey is NIDKKAZLKCGSCN-XBBWARJSSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-5-18-12-19-15-29(28(33)36-4,26-24(34-2)13-20(30)14-25(26)35-3)27-22(10-11-32(16-18)17-19)21-8-6-7-9-23(21)31-27/h6-9,12-14,19,31H,5,10-11,15-17,30H2,1-4H3/t19-,29+/m1/s1.
What are the key properties of methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?
methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13S,15S)-13-(4-amino-2,6-dimethoxyphenyl)-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate is sourced from PubChem (CID 127034792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).