3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile

C30H31N5O4 — CID 70690884

IUPAC3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile
SMILESCOC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6cccc(C#N)c6)nn5)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C30H31N5O4/c1-34-10-9-30-14-25(36)27(38-3)13-23(30)24(34)12-21-7-8-26(37-2)29(28(21)30)39-18-22-17-35(33-32-22)16-20-6-4-5-19(11-20)15-31/h4-8,11,13,17,23-24H,9-10,12,14,16,18H2,1-3H3/t23-,24+,30-/m1/s1
InChIKeyVKZNANQCOJJUIN-FSGGQHMVSA-N
MW525.61 g/mol
LogP3.40
Rot. Bonds7

About 3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile

3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile (PubChem CID 70690884) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile
PubChem CID70690884
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile
SMILESCOC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6cccc(C#N)c6)nn5)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C30H31N5O4/c1-34-10-9-30-14-25(36)27(38-3)13-23(30)24(34)12-21-7-8-26(37-2)29(28(21)30)39-18-22-17-35(33-32-22)16-20-6-4-5-19(11-20)15-31/h4-8,11,13,17,23-24H,9-10,12,14,16,18H2,1-3H3/t23-,24+,30-/m1/s1
InChIKeyVKZNANQCOJJUIN-FSGGQHMVSA-N
XLogP3.40
TPSA102.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile (CID 70690884) is 3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile is COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cn(Cc6cccc(C#N)c6)nn5)c4[C@]2(CCN3C)CC1=O.
What is the InChIKey of 3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile?
The InChIKey is VKZNANQCOJJUIN-FSGGQHMVSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-34-10-9-30-14-25(36)27(38-3)13-23(30)24(34)12-21-7-8-26(37-2)29(28(21)30)39-18-22-17-35(33-32-22)16-20-6-4-5-19(11-20)15-31/h4-8,11,13,17,23-24H,9-10,12,14,16,18H2,1-3H3/t23-,24+,30-/m1/s1.
What are the key properties of 3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile?
3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile has a molecular weight of 525.61 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl]oxymethyl]triazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 70690884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).