(1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one

C27H38N2O2 — CID 58356550

IUPAC(1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
SMILESCCOc1cncc(C2=CC[C@H]3[C@@H]4CC[C@H]5CC(=O)N(C)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C27H38N2O2/c1-5-31-20-14-18(16-28-17-20)22-8-9-23-21-7-6-19-15-25(30)29(4)13-12-26(19,2)24(21)10-11-27(22,23)3/h8,14,16-17,19,21,23-24H,5-7,9-13,15H2,1-4H3/t19-,21-,23-,24-,26-,27+/m0/s1
InChIKeyYHURQLJYXMJRIG-OCNOMSDXSA-N
MW422.61 g/mol
LogP5.58
Rot. Bonds3

About (1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one

(1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one (PubChem CID 58356550) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is (1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one.

Molecular Properties

Compound Name(1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
PubChem CID58356550
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name(1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
SMILESCCOc1cncc(C2=CC[C@H]3[C@@H]4CC[C@H]5CC(=O)N(C)CC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C27H38N2O2/c1-5-31-20-14-18(16-28-17-20)22-8-9-23-21-7-6-19-15-25(30)29(4)13-12-26(19,2)24(21)10-11-27(22,23)3/h8,14,16-17,19,21,23-24H,5-7,9-13,15H2,1-4H3/t19-,21-,23-,24-,26-,27+/m0/s1
InChIKeyYHURQLJYXMJRIG-OCNOMSDXSA-N
XLogP5.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one with MolForge

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Related Compounds

(3aR,3bS,5aS,8aS,8bS)-6-(5-ethoxy-3-pyridinyl)-1,3a,5a-trimethyl-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one
CID 134132595
(1S,2R,11S,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,16-dimethyl-7-oxa-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53312007
(1S,2S,8S,11R,12S,16S)-15-(5-ethyl-3-pyridinyl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53311151
(2R,11S,12S,16S)-2,16-dimethyl-15-(5-propoxy-3-pyridinyl)-8-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-7-one
CID 57386691
3-[(9S,10S,13S,14S)-3,3-difluoro-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]-5-fluoropyridine
CID 134149073
N-[10,13-dimethyl-17-(5-methyl-3-pyridinyl)-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N-methylacetamide
CID 77405395
(3aR,3bS,5aS,8aS,8bS)-1,3a,5a-trimethyl-6-pyridin-3-yl-3,3b,4,5,8,8a,8b,9,10,10a-decahydro-2H-indeno[5,4-e]indole
CID 53311671
(1S,2S,8S,11R,12S,16S)-15-(6-ethylpyrazin-2-yl)-2,16-dimethyl-5-oxatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 53312170
(3aS,3bS,9aR,9bS,11aS)-1-(5-chloro-3-pyridinyl)-9a,11a-dimethyl-6-propyl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46206594
2,16-dimethyl-15-(5-methyl-3-pyridinyl)-5-oxa-7-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one
CID 123238411
(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 57385658
1,3a,5a-trimethyl-6-(5-methyl-3-pyridinyl)-3,3b,4,5,8,8a,8b,9-octahydroindeno[5,4-e]indol-2-one
CID 77405470

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The IUPAC name of (1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one (CID 58356550) is (1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one.
What is the SMILES notation for (1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The canonical SMILES for (1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one is CCOc1cncc(C2=CC[C@H]3[C@@H]4CC[C@H]5CC(=O)N(C)CC[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of (1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
The InChIKey is YHURQLJYXMJRIG-OCNOMSDXSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-5-31-20-14-18(16-28-17-20)22-8-9-23-21-7-6-19-15-25(30)29(4)13-12-26(19,2)24(21)10-11-27(22,23)3/h8,14,16-17,19,21,23-24H,5-7,9-13,15H2,1-4H3/t19-,21-,23-,24-,26-,27+/m0/s1.
What are the key properties of (1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one?
(1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one has a molecular weight of 422.61 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,11R,12S,16S)-15-(5-ethoxy-3-pyridinyl)-2,5,16-trimethyl-5-azatetracyclo[9.7.0.02,8.012,16]octadec-14-en-6-one is sourced from PubChem (CID 58356550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).