2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate

C29H43N3O4 — CID 3062044

IUPAC2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate
SMILESCCN(CC)CCOC(=O)C1=CO[C@@H](C)[C@H]2CN3CCC4c5cc(C)c(OC)cc5N(C)C4[C@@H]3C[C@H]12
InChIInChI=1S/C29H43N3O4/c1-7-31(8-2)11-12-35-29(33)24-17-36-19(4)23-16-32-10-9-20-22-13-18(3)27(34-6)15-25(22)30(5)28(20)26(32)14-21(23)24/h13,15,17,19-21,23,26,28H,7-12,14,16H2,1-6H3/t19-,20?,21-,23+,26-,28?/m0/s1
InChIKeyKRKGZBKQFQGXJM-ADFMPZBOSA-N
MW497.68 g/mol
LogP3.80
Rot. Bonds7

About 2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate

2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate (PubChem CID 3062044) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate.

Molecular Properties

Compound Name2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate
PubChem CID3062044
Molecular FormulaC29H43N3O4
Molecular Weight497.68 g/mol
Exact Mass497.33
IUPAC Name2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate
SMILESCCN(CC)CCOC(=O)C1=CO[C@@H](C)[C@H]2CN3CCC4c5cc(C)c(OC)cc5N(C)C4[C@@H]3C[C@H]12
InChIInChI=1S/C29H43N3O4/c1-7-31(8-2)11-12-35-29(33)24-17-36-19(4)23-16-32-10-9-20-22-13-18(3)27(34-6)15-25(22)30(5)28(20)26(32)14-21(23)24/h13,15,17,19-21,23,26,28H,7-12,14,16H2,1-6H3/t19-,20?,21-,23+,26-,28?/m0/s1
InChIKeyKRKGZBKQFQGXJM-ADFMPZBOSA-N
XLogP3.80
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.68
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate?
The IUPAC name of 2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate (CID 3062044) is 2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate.
What is the SMILES notation for 2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate?
The canonical SMILES for 2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate is CCN(CC)CCOC(=O)C1=CO[C@@H](C)[C@H]2CN3CCC4c5cc(C)c(OC)cc5N(C)C4[C@@H]3C[C@H]12.
What is the InChIKey of 2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate?
The InChIKey is KRKGZBKQFQGXJM-ADFMPZBOSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-7-31(8-2)11-12-35-29(33)24-17-36-19(4)23-16-32-10-9-20-22-13-18(3)27(34-6)15-25(22)30(5)28(20)26(32)14-21(23)24/h13,15,17,19-21,23,26,28H,7-12,14,16H2,1-6H3/t19-,20?,21-,23+,26-,28?/m0/s1.
What are the key properties of 2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate?
2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate has a molecular weight of 497.68 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl (1S,15R,16S,20S)-6-methoxy-3,7,16-trimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-4(9),5,7,18-tetraene-19-carboxylate is sourced from PubChem (CID 3062044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).