(1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

C27H34N2O3 — CID 140595302

IUPAC(1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCCC[C@@]1(O)CC[C@]2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3C(=O)CC[C@@H]2C1
InChIInChI=1S/C27H34N2O3/c1-4-12-26(32)13-14-27(5-2)20(17-26)9-11-24(30)21-16-19(8-10-22(21)27)25(31)29-23-7-6-15-28-18(23)3/h6-8,10,15-16,20,32H,4-5,9,11-14,17H2,1-3H3,(H,29,31)/t20-,26-,27+/m1/s1
InChIKeyNNRVJRYHESXRNG-UIFDUCBYSA-N
MW434.58 g/mol
LogP5.60
Rot. Bonds5

About (1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

(1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (PubChem CID 140595302) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is (1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

Compound Name(1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
PubChem CID140595302
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name(1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
SMILESCCC[C@@]1(O)CC[C@]2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3C(=O)CC[C@@H]2C1
InChIInChI=1S/C27H34N2O3/c1-4-12-26(32)13-14-27(5-2)20(17-26)9-11-24(30)21-16-19(8-10-22(21)27)25(31)29-23-7-6-15-28-18(23)3/h6-8,10,15-16,20,32H,4-5,9,11-14,17H2,1-3H3,(H,29,31)/t20-,26-,27+/m1/s1
InChIKeyNNRVJRYHESXRNG-UIFDUCBYSA-N
XLogP5.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide with MolForge

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Related Compounds

(1S,11R,13S)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595348
1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene-5-carboxamide
CID 77137763
1-[(1R,11S,13R)-1-ethyl-8,13-dihydroxy-13-propyl-5-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trienyl]-2-(2-methyl-3-pyridinyl)ethanone;(1R,11S,13R)-1-ethyl-13-hydroxy-5-[2-(2-methyl-3-pyridinyl)acetyl]-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 158386906
(1R,11R,13S)-1-benzyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595343
(1S,11R,13S)-13-(ethoxymethyl)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595272
(3R,4aS,11bS)-11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-7-oxo-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepine-9-carboxamide
CID 66549546
(1R,11R,13R)-1-benzyl-13-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 140595346
(1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 163770350
(7aS,9R,11aR)-11a-ethyl-N-(2-methyl-3-pyridinyl)spiro[6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine-9,2'-oxirane]-3-carboxamide
CID 86671213
1-ethyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 77474127
1'-ethyl-N-(2-methyl-3-pyridinyl)spiro[oxirane-2,13'-tricyclo[9.4.0.02,7]pentadeca-2(7),3,5,8-tetraene]-5'-carboxamide
CID 123788920
(1S,11S,13S)-13-hydroxy-13-(2-methylpropyl)-N-(2-methyl-3-pyridinyl)-1-(2,2,2-trifluoroethyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 66549928

Frequently Asked Questions

What is the IUPAC name of (1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The IUPAC name of (1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (CID 140595302) is (1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.
What is the SMILES notation for (1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The canonical SMILES for (1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is CCC[C@@]1(O)CC[C@]2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3C(=O)CC[C@@H]2C1.
What is the InChIKey of (1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
The InChIKey is NNRVJRYHESXRNG-UIFDUCBYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-4-12-26(32)13-14-27(5-2)20(17-26)9-11-24(30)21-16-19(8-10-22(21)27)25(31)29-23-7-6-15-28-18(23)3/h6-8,10,15-16,20,32H,4-5,9,11-14,17H2,1-3H3,(H,29,31)/t20-,26-,27+/m1/s1.
What are the key properties of (1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?
(1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 434.58 g/mol, XLogP of 5.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,13R)-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)-8-oxo-13-propyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 140595302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).