(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

C19H25N5O2 — CID 97352414

IUPAC(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
SMILESCc1nc(CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2c2ncccn2)oc1C
InChIInChI=1S/C19H25N5O2/c1-12-13(2)26-17(23-12)11-22-18(25)16-10-14-6-3-4-7-15(14)24(16)19-20-8-5-9-21-19/h5,8-9,14-16H,3-4,6-7,10-11H2,1-2H3,(H,22,25)/t14-,15-,16-/m0/s1
InChIKeyVIKHDVAWGMWYQB-JYJNAYRXSA-N
MW355.44 g/mol
LogP2.54
Rot. Bonds4

About (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

(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 (PubChem CID 97352414) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97352414
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name(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
SMILESCc1nc(CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2c2ncccn2)oc1C
InChIInChI=1S/C19H25N5O2/c1-12-13(2)26-17(23-12)11-22-18(25)16-10-14-6-3-4-7-15(14)24(16)19-20-8-5-9-21-19/h5,8-9,14-16H,3-4,6-7,10-11H2,1-2H3,(H,22,25)/t14-,15-,16-/m0/s1
InChIKeyVIKHDVAWGMWYQB-JYJNAYRXSA-N
XLogP2.54
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(CNC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2c2ncccn2)oc1C.
What is the InChIKey of (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?
The InChIKey is VIKHDVAWGMWYQB-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-12-13(2)26-17(23-12)11-22-18(25)16-10-14-6-3-4-7-15(14)24(16)19-20-8-5-9-21-19/h5,8-9,14-16H,3-4,6-7,10-11H2,1-2H3,(H,22,25)/t14-,15-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 355.44 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97352414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).