N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide

C20H25N3O2 — CID 138022364

IUPACN-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)NC1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C20H25N3O2/c1-14-19(25-13-21-14)20(24)22-18-8-7-16-11-23(12-17(16)9-18)10-15-5-3-2-4-6-15/h2-6,13,16-18H,7-12H2,1H3,(H,22,24)/t16-,17+,18?/m1/s1
InChIKeyRSAAUDCFNLJDGZ-DVKDBIPTSA-N
MW339.44 g/mol
LogP3.01
Rot. Bonds4

About N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide

N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 138022364) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID138022364
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCc1ncoc1C(=O)NC1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1
InChIInChI=1S/C20H25N3O2/c1-14-19(25-13-21-14)20(24)22-18-8-7-16-11-23(12-17(16)9-18)10-15-5-3-2-4-6-15/h2-6,13,16-18H,7-12H2,1H3,(H,22,24)/t16-,17+,18?/m1/s1
InChIKeyRSAAUDCFNLJDGZ-DVKDBIPTSA-N
XLogP3.01
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 138022360
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 91922828
1-benzyl-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 23062043
N-[(3S)-1-benzylpyrrolidin-3-yl]-3-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]propanamide
CID 42377516
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
N-[(3S)-1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 42377030
[4-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]piperidin-1-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 25305875
4-methyl-N-piperidin-3-yl-1,3-oxazole-5-carboxamide
CID 81471254
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
N-[1-[(5-chlorothiadiazol-4-yl)methyl]-6-methylpiperidin-3-yl]-4-methyl-1,3-oxazole-5-carboxamide
CID 167991128
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485
N-[(3S,4R)-1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 124740057

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide (CID 138022364) is N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide is Cc1ncoc1C(=O)NC1CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1.
What is the InChIKey of N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is RSAAUDCFNLJDGZ-DVKDBIPTSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-14-19(25-13-21-14)20(24)22-18-8-7-16-11-23(12-17(16)9-18)10-15-5-3-2-4-6-15/h2-6,13,16-18H,7-12H2,1H3,(H,22,24)/t16-,17+,18?/m1/s1.
What are the key properties of N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide?
N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 138022364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).