(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

C29H37N7O3 — CID 177055582

IUPAC(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
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(CNC(=O)c2ccc(-c3cnn(C)c3)cc2)nc(C)n1
InChIInChI=1S/C29H37N7O3/c1-19-33-24(17-31-28(37)21-10-8-20(9-11-21)23-16-32-35(2)18-23)15-27(34-19)36-25-7-5-4-6-22(25)14-26(36)29(38)30-12-13-39-3/h8-11,15-16,18,22,25-26H,4-7,12-14,17H2,1-3H3,(H,30,38)(H,31,37)/t22-,25-,26-/m0/s1
InChIKeyOOHMULMFXGGDEN-HRNNMHKYSA-N
MW531.66 g/mol
LogP3.02
Rot. Bonds9

About (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

(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 (PubChem CID 177055582) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177055582
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC Name(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
SMILESCOCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(CNC(=O)c2ccc(-c3cnn(C)c3)cc2)nc(C)n1
InChIInChI=1S/C29H37N7O3/c1-19-33-24(17-31-28(37)21-10-8-20(9-11-21)23-16-32-35(2)18-23)15-27(34-19)36-25-7-5-4-6-22(25)14-26(36)29(38)30-12-13-39-3/h8-11,15-16,18,22,25-26H,4-7,12-14,17H2,1-3H3,(H,30,38)(H,31,37)/t22-,25-,26-/m0/s1
InChIKeyOOHMULMFXGGDEN-HRNNMHKYSA-N
XLogP3.02
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(CNC(=O)c2ccc(-c3cnn(C)c3)cc2)nc(C)n1.
What is the InChIKey of (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?
The InChIKey is OOHMULMFXGGDEN-HRNNMHKYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-19-33-24(17-31-28(37)21-10-8-20(9-11-21)23-16-32-35(2)18-23)15-27(34-19)36-25-7-5-4-6-22(25)14-26(36)29(38)30-12-13-39-3/h8-11,15-16,18,22,25-26H,4-7,12-14,17H2,1-3H3,(H,30,38)(H,31,37)/t22-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 531.66 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177055582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).