(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

C27H36N2O2 — CID 140595348

IUPAC(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
SMILESCCC[C@]1(O)CC[C@]2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@@H]2C1
InChIInChI=1S/C27H36N2O2/c1-4-13-26(31)14-15-27(5-2)22(18-26)9-6-8-20-17-21(11-12-23(20)27)25(30)29-24-10-7-16-28-19(24)3/h7,10-12,16-17,22,31H,4-6,8-9,13-15,18H2,1-3H3,(H,29,30)/t22-,26+,27+/m1/s1
InChIKeyUELAAXUYLJAABR-ICTDUYRTSA-N
MW420.60 g/mol
LogP5.96
Rot. Bonds5

About (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

(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 (PubChem CID 140595348) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140595348
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name(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
SMILESCCC[C@]1(O)CC[C@]2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@@H]2C1
InChIInChI=1S/C27H36N2O2/c1-4-13-26(31)14-15-27(5-2)22(18-26)9-6-8-20-17-21(11-12-23(20)27)25(30)29-24-10-7-16-28-19(24)3/h7,10-12,16-17,22,31H,4-6,8-9,13-15,18H2,1-3H3,(H,29,30)/t22-,26+,27+/m1/s1
InChIKeyUELAAXUYLJAABR-ICTDUYRTSA-N
XLogP5.96
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.60
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
(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
(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
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-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
(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
(1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740518
(1R,11S,13R,14R)-1-ethyl-13,14-dihydroxy-N-(2-methyl-3-pyridinyl)-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 66549171
(1R,11R,13R)-1-benzyl-13-ethynyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740520
(1S,11R,13S,14S)-1-benzyl-13,14-dihydroxy-N-(2-methyl-3-pyridinyl)-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide;(1R,11S,13R,14R)-1-benzyl-13,14-dihydroxy-N-(2-methyl-3-pyridinyl)-13-phenyltricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 131740524

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@]1(O)CC[C@]2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is UELAAXUYLJAABR-ICTDUYRTSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-4-13-26(31)14-15-27(5-2)22(18-26)9-6-8-20-17-21(11-12-23(20)27)25(30)29-24-10-7-16-28-19(24)3/h7,10-12,16-17,22,31H,4-6,8-9,13-15,18H2,1-3H3,(H,29,30)/t22-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.60 g/mol, XLogP of 5.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140595348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).