(3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

C20H35N3O2 — CID 98848765

IUPAC(3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESC[C@@H]1CN(C[C@@H]2CCCO2)CC[C@@H]1NC(=O)N1C[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H35N3O2/c1-15-11-22(14-18-7-4-10-25-18)9-8-19(15)21-20(24)23-12-16-5-2-3-6-17(16)13-23/h15-19H,2-14H2,1H3,(H,21,24)/t15-,16-,17-,18+,19+/m1/s1
InChIKeySKXNBDYWCGYTKX-QQXKLLMISA-N
MW349.52 g/mol
LogP2.71
Rot. Bonds3

About (3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide

(3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (PubChem CID 98848765) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is (3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
PubChem CID98848765
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name(3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
SMILESC[C@@H]1CN(C[C@@H]2CCCO2)CC[C@@H]1NC(=O)N1C[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H35N3O2/c1-15-11-22(14-18-7-4-10-25-18)9-8-19(15)21-20(24)23-12-16-5-2-3-6-17(16)13-23/h15-19H,2-14H2,1H3,(H,21,24)/t15-,16-,17-,18+,19+/m1/s1
InChIKeySKXNBDYWCGYTKX-QQXKLLMISA-N
XLogP2.71
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide with MolForge

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Related Compounds

1-tert-butyl-3-[(3R,4S)-3-methyl-1-[[(2R)-oxolan-2-yl]methyl]piperidin-4-yl]urea
CID 124840714
(E)-3-(2-ethylpyrazol-3-yl)-N-[(3S,4R)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]prop-2-enamide
CID 97241045
1-[4-[(3S,4S)-4-methyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]piperazin-1-yl]ethanone
CID 100837891
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
4-methyl-1-(oxan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 63721061
4-methyl-1-(oxan-2-ylmethyl)pyrrolidin-3-ol
CID 127008908
2-[(3R)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 86324388
3-[methyl-[1-(oxolan-2-ylmethyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004318
3-methyl-1-(oxolan-2-ylmethyl)-N-(3-pyrrolidin-1-ylphenyl)piperidin-4-amine
CID 86783017
N-butan-2-yl-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113104298
1-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95762000
2-(methylamino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869583

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The IUPAC name of (3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide (CID 98848765) is (3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide.
What is the SMILES notation for (3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The canonical SMILES for (3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is C[C@@H]1CN(C[C@@H]2CCCO2)CC[C@@H]1NC(=O)N1C[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of (3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
The InChIKey is SKXNBDYWCGYTKX-QQXKLLMISA-N. The full InChI is InChI=1S/C20H35N3O2/c1-15-11-22(14-18-7-4-10-25-18)9-8-19(15)21-20(24)23-12-16-5-2-3-6-17(16)13-23/h15-19H,2-14H2,1H3,(H,21,24)/t15-,16-,17-,18+,19+/m1/s1.
What are the key properties of (3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide?
(3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide has a molecular weight of 349.52 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-N-[(3R,4S)-3-methyl-1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide is sourced from PubChem (CID 98848765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).