1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one

C25H34N2O5 — CID 22216732

IUPAC1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one
SMILESCCC(=O)N1c2c(cc(OC)c(OC)c2OC)[C@@]23CCN4CCC[C@]5(CCO[C@@]452)CC[C@@H]13
InChIInChI=1S/C25H34N2O5/c1-5-19(28)27-18-7-9-23-8-6-12-26-13-10-24(18,25(23,26)32-14-11-23)16-15-17(29-2)21(30-3)22(31-4)20(16)27/h15,18H,5-14H2,1-4H3/t18-,23-,24-,25+/m1/s1
InChIKeyGHVUBGHTWNPERR-BEDYVLDCSA-N
MW442.56 g/mol
LogP3.47
Rot. Bonds4

About 1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one

1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one (PubChem CID 22216732) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one
PubChem CID22216732
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one
SMILESCCC(=O)N1c2c(cc(OC)c(OC)c2OC)[C@@]23CCN4CCC[C@]5(CCO[C@@]452)CC[C@@H]13
InChIInChI=1S/C25H34N2O5/c1-5-19(28)27-18-7-9-23-8-6-12-26-13-10-24(18,25(23,26)32-14-11-23)16-15-17(29-2)21(30-3)22(31-4)20(16)27/h15,18H,5-14H2,1-4H3/t18-,23-,24-,25+/m1/s1
InChIKeyGHVUBGHTWNPERR-BEDYVLDCSA-N
XLogP3.47
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one?
The IUPAC name of 1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one (CID 22216732) is 1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one?
The canonical SMILES for 1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one is CCC(=O)N1c2c(cc(OC)c(OC)c2OC)[C@@]23CCN4CCC[C@]5(CCO[C@@]452)CC[C@@H]13.
What is the InChIKey of 1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one?
The InChIKey is GHVUBGHTWNPERR-BEDYVLDCSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-5-19(28)27-18-7-9-23-8-6-12-26-13-10-24(18,25(23,26)32-14-11-23)16-15-17(29-2)21(30-3)22(31-4)20(16)27/h15,18H,5-14H2,1-4H3/t18-,23-,24-,25+/m1/s1.
What are the key properties of 1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one?
1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one has a molecular weight of 442.56 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one is sourced from PubChem (CID 22216732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).