(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

C27H38N2O2 — CID 57386691

IUPAC(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
SMILESCCCOc1cncc(C2=CC[C@H]3[C@@H]4CCN5C(=O)CCCC[C@]5(C)C4CC[C@]23C)c1
InChIInChI=1S/C27H38N2O2/c1-4-15-31-20-16-19(17-28-18-20)22-8-9-23-21-11-14-29-25(30)7-5-6-12-27(29,3)24(21)10-13-26(22,23)2/h8,16-18,21,23-24H,4-7,9-15H2,1-3H3/t21-,23-,24?,26+,27+/m0/s1
InChIKeyHJTNWSNKRQYGLP-JIHFOSBVSA-N
MW422.61 g/mol
LogP5.87
Rot. Bonds4

About (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

(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 (PubChem CID 57386691) has the molecular formula C27H38N2O2 and a molecular weight of 422.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57386691
Molecular FormulaC27H38N2O2
Molecular Weight422.61 g/mol
Exact Mass422.29
IUPAC Name(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
SMILESCCCOc1cncc(C2=CC[C@H]3[C@@H]4CCN5C(=O)CCCC[C@]5(C)C4CC[C@]23C)c1
InChIInChI=1S/C27H38N2O2/c1-4-15-31-20-16-19(17-28-18-20)22-8-9-23-21-11-14-29-25(30)7-5-6-12-27(29,3)24(21)10-13-26(22,23)2/h8,16-18,21,23-24H,4-7,9-15H2,1-3H3/t21-,23-,24?,26+,27+/m0/s1
InChIKeyHJTNWSNKRQYGLP-JIHFOSBVSA-N
XLogP5.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOc1cncc(C2=CC[C@H]3[C@@H]4CCN5C(=O)CCCC[C@]5(C)C4CC[C@]23C)c1.
What is the InChIKey of (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?
The InChIKey is HJTNWSNKRQYGLP-JIHFOSBVSA-N. The full InChI is InChI=1S/C27H38N2O2/c1-4-15-31-20-16-19(17-28-18-20)22-8-9-23-21-11-14-29-25(30)7-5-6-12-27(29,3)24(21)10-13-26(22,23)2/h8,16-18,21,23-24H,4-7,9-15H2,1-3H3/t21-,23-,24?,26+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 422.61 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57386691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).