2-(dimethylamino)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

C27H39N3O4 — CID 3059859

IUPAC2-(dimethylamino)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
SMILESCOc1cc2c(cc1C)C1CCN3C[C@@H]4[C@H](C)OC=C(C(=O)OCCN(C)C)[C@H]4C[C@H]3C1N2C
InChIInChI=1S/C27H39N3O4/c1-16-11-20-18-7-8-30-14-21-17(2)34-15-22(27(31)33-10-9-28(3)4)19(21)12-24(30)26(18)29(5)23(20)13-25(16)32-6/h11,13,15,17-19,21,24,26H,7-10,12,14H2,1-6H3/t17-,18?,19-,21+,24-,26?/m0/s1
InChIKeyOCEZQAKLFRJFJP-KPBRILKDSA-N
MW469.63 g/mol
LogP3.02
Rot. Bonds5

About 2-(dimethylamino)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-(dimethylamino)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 3059859) has the molecular formula C27H39N3O4 and a molecular weight of 469.63 g/mol. Its IUPAC name is 2-(dimethylamino)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-(dimethylamino)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 CID3059859
Molecular FormulaC27H39N3O4
Molecular Weight469.63 g/mol
Exact Mass469.29
IUPAC Name2-(dimethylamino)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
SMILESCOc1cc2c(cc1C)C1CCN3C[C@@H]4[C@H](C)OC=C(C(=O)OCCN(C)C)[C@H]4C[C@H]3C1N2C
InChIInChI=1S/C27H39N3O4/c1-16-11-20-18-7-8-30-14-21-17(2)34-15-22(27(31)33-10-9-28(3)4)19(21)12-24(30)26(18)29(5)23(20)13-25(16)32-6/h11,13,15,17-19,21,24,26H,7-10,12,14H2,1-6H3/t17-,18?,19-,21+,24-,26?/m0/s1
InChIKeyOCEZQAKLFRJFJP-KPBRILKDSA-N
XLogP3.02
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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 3059859) is 2-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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 COc1cc2c(cc1C)C1CCN3C[C@@H]4[C@H](C)OC=C(C(=O)OCCN(C)C)[C@H]4C[C@H]3C1N2C.
What is the InChIKey of 2-(dimethylamino)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 OCEZQAKLFRJFJP-KPBRILKDSA-N. The full InChI is InChI=1S/C27H39N3O4/c1-16-11-20-18-7-8-30-14-21-17(2)34-15-22(27(31)33-10-9-28(3)4)19(21)12-24(30)26(18)29(5)23(20)13-25(16)32-6/h11,13,15,17-19,21,24,26H,7-10,12,14H2,1-6H3/t17-,18?,19-,21+,24-,26?/m0/s1.
What are the key properties of 2-(dimethylamino)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-(dimethylamino)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 469.63 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)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 3059859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).