(2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C19H26N4O2 — CID 177055396

IUPAC(2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(C)nc(C#N)c1
InChIInChI=1S/C19H26N4O2/c1-13-9-16(11-15(12-20)22-13)23-17-6-4-3-5-14(17)10-18(23)19(24)21-7-8-25-2/h9,11,14,17-18H,3-8,10H2,1-2H3,(H,21,24)/t14-,17-,18-/m0/s1
InChIKeyLBWNVICHZMQHRB-WBAXXEDZSA-N
MW342.44 g/mol
LogP2.16
Rot. Bonds5

About (2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 177055396) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
PubChem CID177055396
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name(2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(C)nc(C#N)c1
InChIInChI=1S/C19H26N4O2/c1-13-9-16(11-15(12-20)22-13)23-17-6-4-3-5-14(17)10-18(23)19(24)21-7-8-25-2/h9,11,14,17-18H,3-8,10H2,1-2H3,(H,21,24)/t14-,17-,18-/m0/s1
InChIKeyLBWNVICHZMQHRB-WBAXXEDZSA-N
XLogP2.16
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide with MolForge

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Related Compounds

(2S,3aS,7aS)-1-(2-chloro-6-cyanopyrimidin-4-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054785
(2S,3aS,7aS)-1-(4-cyano-6-methyl-2-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055329
(2S,3aS,7aS)-1-(4-cyano-6-methyl-1,3,5-triazin-2-yl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054948
(2S,3aS,7aS)-1-[4-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-6-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177054897
tert-butyl N-[4-[4-[[2-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-6-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]phenyl]carbamate
CID 177055251
3-[4-[[6-[(2S,3aS,7aS)-2-(2-methoxyethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-methylpyrimidin-4-yl]methylcarbamoyl]phenyl]prop-2-ynoic acid
CID 177054906
(2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055456
(2S,3aS,7aS)-N-(2-methoxyethyl)-1-[2-methyl-6-[[[4-(1-methylpyrazol-4-yl)benzoyl]amino]methyl]pyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055582
1-(4-cyano-6-methyl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 114765255
methyl (2S,3aS,7aS)-1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 177055339
1-[2-(2-methoxyethylamino)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79281686
N-(2-methoxyethyl)-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 43817666

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The IUPAC name of (2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 177055396) is (2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.
What is the SMILES notation for (2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The canonical SMILES for (2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(C)nc(C#N)c1.
What is the InChIKey of (2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
The InChIKey is LBWNVICHZMQHRB-WBAXXEDZSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-13-9-16(11-15(12-20)22-13)23-17-6-4-3-5-14(17)10-18(23)19(24)21-7-8-25-2/h9,11,14,17-18H,3-8,10H2,1-2H3,(H,21,24)/t14-,17-,18-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?
(2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 342.44 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 177055396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).