(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

C25H34N2O3 — CID 53312007

IUPAC(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
SMILESCCOc1cncc(C2=CC[C@H]3[C@@H]4CCC5OC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C25H34N2O3/c1-4-29-17-13-16(14-26-15-17)19-6-7-20-18-5-8-22-25(3,11-12-27-23(28)30-22)21(18)9-10-24(19,20)2/h6,13-15,18,20-22H,4-5,7-12H2,1-3H3,(H,27,28)/t18-,20-,21-,22?,24+,25+/m0/s1
InChIKeyGTHMHHJCOLPFAK-BONFQMSGSA-N
MW410.56 g/mol
LogP5.21
Rot. Bonds3

About (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

(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 (PubChem CID 53312007) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53312007
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name(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
SMILESCCOc1cncc(C2=CC[C@H]3[C@@H]4CCC5OC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)c1
InChIInChI=1S/C25H34N2O3/c1-4-29-17-13-16(14-26-15-17)19-6-7-20-18-5-8-22-25(3,11-12-27-23(28)30-22)21(18)9-10-24(19,20)2/h6,13-15,18,20-22H,4-5,7-12H2,1-3H3,(H,27,28)/t18-,20-,21-,22?,24+,25+/m0/s1
InChIKeyGTHMHHJCOLPFAK-BONFQMSGSA-N
XLogP5.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cncc(C2=CC[C@H]3[C@@H]4CCC5OC(=O)NCC[C@]5(C)[C@H]4CC[C@]23C)c1.
What is the InChIKey of (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?
The InChIKey is GTHMHHJCOLPFAK-BONFQMSGSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-4-29-17-13-16(14-26-15-17)19-6-7-20-18-5-8-22-25(3,11-12-27-23(28)30-22)21(18)9-10-24(19,20)2/h6,13-15,18,20-22H,4-5,7-12H2,1-3H3,(H,27,28)/t18-,20-,21-,22?,24+,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.56 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53312007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).