[(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate

C37H34N4O6 — CID 57329672

IUPAC[(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc5c(cc4[C@H](COC(=O)/C=C/c4ccnc6ccccc46)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
InChIInChI=1S/C37H34N4O6/c1-40-28-12-23-14-32(43-2)33(44-3)17-26(23)37(40)29-13-22-15-34-35(47-20-46-34)16-25(22)31(41(29)30(28)18-38)19-45-36(42)9-8-21-10-11-39-27-7-5-4-6-24(21)27/h4-11,14-17,28-31,37H,12-13,19-20H2,1-3H3/b9-8+/t28-,29-,30-,31-,37+/m0/s1
InChIKeyRVZIQYVTOWODFJ-QPWJPYSLSA-N
MW630.70 g/mol
LogP5.01
Rot. Bonds6

About [(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate

[(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate (PubChem CID 57329672) has the molecular formula C37H34N4O6 and a molecular weight of 630.70 g/mol. Its IUPAC name is [(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate
PubChem CID57329672
Molecular FormulaC37H34N4O6
Molecular Weight630.70 g/mol
Exact Mass630.25
IUPAC Name[(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate
SMILESCOc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc5c(cc4[C@H](COC(=O)/C=C/c4ccnc6ccccc46)N3[C@@H](C#N)[C@H](C2)N1C)OCO5
InChIInChI=1S/C37H34N4O6/c1-40-28-12-23-14-32(43-2)33(44-3)17-26(23)37(40)29-13-22-15-34-35(47-20-46-34)16-25(22)31(41(29)30(28)18-38)19-45-36(42)9-8-21-10-11-39-27-7-5-4-6-24(21)27/h4-11,14-17,28-31,37H,12-13,19-20H2,1-3H3/b9-8+/t28-,29-,30-,31-,37+/m0/s1
InChIKeyRVZIQYVTOWODFJ-QPWJPYSLSA-N
XLogP5.01
TPSA106.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate?
The IUPAC name of [(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate (CID 57329672) is [(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate.
What is the SMILES notation for [(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate?
The canonical SMILES for [(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate is COc1cc2c(cc1OC)[C@@H]1[C@@H]3Cc4cc5c(cc4[C@H](COC(=O)/C=C/c4ccnc6ccccc46)N3[C@@H](C#N)[C@H](C2)N1C)OCO5.
What is the InChIKey of [(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate?
The InChIKey is RVZIQYVTOWODFJ-QPWJPYSLSA-N. The full InChI is InChI=1S/C37H34N4O6/c1-40-28-12-23-14-32(43-2)33(44-3)17-26(23)37(40)29-13-22-15-34-35(47-20-46-34)16-25(22)31(41(29)30(28)18-38)19-45-36(42)9-8-21-10-11-39-27-7-5-4-6-24(21)27/h4-11,14-17,28-31,37H,12-13,19-20H2,1-3H3/b9-8+/t28-,29-,30-,31-,37+/m0/s1.
What are the key properties of [(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate?
[(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate has a molecular weight of 630.70 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,13R,15R,16S)-15-cyano-20,21-dimethoxy-24-methyl-7,9-dioxa-14,24-diazahexacyclo[14.7.1.02,14.04,12.06,10.018,23]tetracosa-4,6(10),11,18,20,22-hexaen-13-yl]methyl (E)-3-quinolin-4-ylprop-2-enoate is sourced from PubChem (CID 57329672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).