(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

C17H24N6O2 — CID 177054948

IUPAC(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
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(C)nc(C#N)n1
InChIInChI=1S/C17H24N6O2/c1-11-20-15(10-18)22-17(21-11)23-13-6-4-3-5-12(13)9-14(23)16(24)19-7-8-25-2/h12-14H,3-9H2,1-2H3,(H,19,24)/t12-,13-,14-/m0/s1
InChIKeyIBGGJZJPKFCJKZ-IHRRRGAJSA-N
MW344.42 g/mol
LogP0.95
Rot. Bonds5

About (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

(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 (PubChem CID 177054948) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177054948
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Name(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
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(C)nc(C#N)n1
InChIInChI=1S/C17H24N6O2/c1-11-20-15(10-18)22-17(21-11)23-13-6-4-3-5-12(13)9-14(23)16(24)19-7-8-25-2/h12-14H,3-9H2,1-2H3,(H,19,24)/t12-,13-,14-/m0/s1
InChIKeyIBGGJZJPKFCJKZ-IHRRRGAJSA-N
XLogP0.95
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-(2-cyano-6-methyl-4-pyridinyl)-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 177055396
(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
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)-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
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
(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)-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
(2S,3aS,7aS)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 97352414
N-(2-methoxy-2-methylpropyl)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 75523158
(2S,3aR,7aS)-N-[2-[ethyl(methyl)amino]ethyl]-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 98892065
methyl (2S,3aS,7aS)-1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 177055339

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(C)nc(C#N)n1.
What is the InChIKey of (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?
The InChIKey is IBGGJZJPKFCJKZ-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-11-20-15(10-18)22-17(21-11)23-13-6-4-3-5-12(13)9-14(23)16(24)19-7-8-25-2/h12-14H,3-9H2,1-2H3,(H,19,24)/t12-,13-,14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 344.42 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177054948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).