(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

C27H36N2O3 — CID 140595272

IUPAC(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
SMILESCCOC[C@]1(O)CC[C@]2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@@H]2C1
InChIInChI=1S/C27H36N2O3/c1-4-27-14-13-26(31,18-32-5-2)17-22(27)9-6-8-20-16-21(11-12-23(20)27)25(30)29-24-10-7-15-28-19(24)3/h7,10-12,15-16,22,31H,4-6,8-9,13-14,17-18H2,1-3H3,(H,29,30)/t22-,26+,27+/m1/s1
InChIKeyGZFGTCVEOMIMBT-ICTDUYRTSA-N
MW436.60 g/mol
LogP5.19
Rot. Bonds6

About (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

(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 (PubChem CID 140595272) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140595272
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name(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
SMILESCCOC[C@]1(O)CC[C@]2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@@H]2C1
InChIInChI=1S/C27H36N2O3/c1-4-27-14-13-26(31,18-32-5-2)17-22(27)9-6-8-20-16-21(11-12-23(20)27)25(30)29-24-10-7-15-28-19(24)3/h7,10-12,15-16,22,31H,4-6,8-9,13-14,17-18H2,1-3H3,(H,29,30)/t22-,26+,27+/m1/s1
InChIKeyGZFGTCVEOMIMBT-ICTDUYRTSA-N
XLogP5.19
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.60
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 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
(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,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)-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
(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,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
1-ethyl-N-(2-methyl-3-pyridinyl)-13-oxotricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 77474127
(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,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
(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
11b-benzyl-3-ethyl-3-hydroxy-N-(2-methyl-3-pyridinyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepine-9-carboxamide
CID 77430636

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC[C@]1(O)CC[C@]2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is GZFGTCVEOMIMBT-ICTDUYRTSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-4-27-14-13-26(31,18-32-5-2)17-22(27)9-6-8-20-16-21(11-12-23(20)27)25(30)29-24-10-7-15-28-19(24)3/h7,10-12,15-16,22,31H,4-6,8-9,13-14,17-18H2,1-3H3,(H,29,30)/t22-,26+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.60 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140595272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).