[(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone

C20H29N5O3 — CID 138015779

IUPAC[(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone
SMILESCN1CCC2(CC1)CN(C(=O)c1cc(N3CCOCC3)ncn1)[C@@H]1COC[C@@H]12
InChIInChI=1S/C20H29N5O3/c1-23-4-2-20(3-5-23)13-25(17-12-28-11-15(17)20)19(26)16-10-18(22-14-21-16)24-6-8-27-9-7-24/h10,14-15,17H,2-9,11-13H2,1H3/t15-,17+/m0/s1
InChIKeyWRRLDLIQWSQZEQ-DOTOQJQBSA-N
MW387.48 g/mol
LogP0.50
Rot. Bonds2

About [(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone

[(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone (PubChem CID 138015779) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is [(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone
PubChem CID138015779
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name[(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone
SMILESCN1CCC2(CC1)CN(C(=O)c1cc(N3CCOCC3)ncn1)[C@@H]1COC[C@@H]12
InChIInChI=1S/C20H29N5O3/c1-23-4-2-20(3-5-23)13-25(17-12-28-11-15(17)20)19(26)16-10-18(22-14-21-16)24-6-8-27-9-7-24/h10,14-15,17H,2-9,11-13H2,1H3/t15-,17+/m0/s1
InChIKeyWRRLDLIQWSQZEQ-DOTOQJQBSA-N
XLogP0.50
TPSA71.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone with MolForge

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Related Compounds

[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-pyrimidin-4-ylmethanone
CID 97369188
[(3aS,6aS)-3a-(oxan-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyrimidin-4-ylmethanone
CID 97421426
6-[4-[3-(Oxan-3-yl)-1,2-oxazolidine-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 162376564
Ethyl 1-(6-morpholinopyrimidine-4-carbonyl)piperidine-4-carboxylate
CID 91816380
[4-(Hydroxymethyl)-2-(4-pyrimidinyl)-2,8-diazaspiro[4.5]dec-8-yl](4-pyrimidinyl)methanone
CID 91922274
[4-(Methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]dec-8-YL](4-pyrimidinyl)methanone
CID 91922307
[2-Cyclobutyl-4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](4-pyrimidinyl)methanone
CID 91922324
Ethyl 1-(6-(pyrrolidin-1-yl)pyrimidine-4-carbonyl)piperidine-3-carboxylate
CID 92104170
Ethyl 1-(6-(piperidin-1-yl)pyrimidine-4-carbonyl)piperidine-3-carboxylate
CID 92104461
(4-Methylpiperidin-1-yl)(6-morpholinopyrimidin-4-yl)methanone
CID 92104772
(3,5-Dimethylpiperidin-1-yl)(6-morpholinopyrimidin-4-yl)methanone
CID 92104773
Methyl 1-(6-morpholinopyrimidine-4-carbonyl)piperidine-4-carboxylate
CID 92104775

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone?
The IUPAC name of [(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone (CID 138015779) is [(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone is CN1CCC2(CC1)CN(C(=O)c1cc(N3CCOCC3)ncn1)[C@@H]1COC[C@@H]12.
What is the InChIKey of [(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone?
The InChIKey is WRRLDLIQWSQZEQ-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-23-4-2-20(3-5-23)13-25(17-12-28-11-15(17)20)19(26)16-10-18(22-14-21-16)24-6-8-27-9-7-24/h10,14-15,17H,2-9,11-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of [(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone?
[(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone has a molecular weight of 387.48 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-1'-methylspiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1-yl]-(6-morpholin-4-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 138015779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).