[(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone

C21H28N6O — CID 98857729

IUPAC[(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ncccn1)N1CCC(n2ccnc2)CC1
InChIInChI=1S/C21H28N6O/c28-20(25-11-6-17(7-12-25)26-13-10-22-15-26)19-14-16-4-1-2-5-18(16)27(19)21-23-8-3-9-24-21/h3,8-10,13,15-19H,1-2,4-7,11-12,14H2/t16-,18-,19-/m0/s1
InChIKeyVECUVATUDUFWTH-WDSOQIARSA-N
MW380.50 g/mol
LogP2.67
Rot. Bonds3

About [(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone

[(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone (PubChem CID 98857729) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is [(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone
PubChem CID98857729
Molecular FormulaC21H28N6O
Molecular Weight380.50 g/mol
Exact Mass380.23
IUPAC Name[(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone
SMILESO=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ncccn1)N1CCC(n2ccnc2)CC1
InChIInChI=1S/C21H28N6O/c28-20(25-11-6-17(7-12-25)26-13-10-22-15-26)19-14-16-4-1-2-5-18(16)27(19)21-23-8-3-9-24-21/h3,8-10,13,15-19H,1-2,4-7,11-12,14H2/t16-,18-,19-/m0/s1
InChIKeyVECUVATUDUFWTH-WDSOQIARSA-N
XLogP2.67
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone with MolForge

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Related Compounds

2-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-hexahydro-isoindole-1,3-dione;C4H4O4
CID 15592394
2-[2-Oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 4884480
1-[(3aR,7aS)-4-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone
CID 127021127
[(5R)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 42528798
1-(4-(6-(1H-imidazol-1-yl)pyrimidin-4-yl)piperazin-1-yl)-3-cyclohexylpropan-1-one
CID 56699001
2-(2-Tert-butylpyrimidin-5-yl)-3a,4,4a,5,6,7,8,8a-octahydroimidazo[1,5-a]indole-1,3-dione
CID 121570590
N-(3-imidazol-1-ylpropyl)-N-methyl-4-(pyrimidin-2-ylamino)cyclohexane-1-carboxamide
CID 136586239
(4aR,8aS)-1-(3-imidazol-1-ylpropyl)-6-(2-methylpyrimidin-4-yl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 164634936
(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-(3-imidazol-1-ylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56893262
(4aS*,8aR*)-6-(5-fluoropyrimidin-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]octahydro-1,6-naphthyridin-2(1H)-one
CID 133139126
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-methyl-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 137854646
[4-(pyrimidin-2-ylamino)cyclohexyl]-[1-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
CID 138053640

Frequently Asked Questions

What is the IUPAC name of [(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone (CID 98857729) is [(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone is O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1c1ncccn1)N1CCC(n2ccnc2)CC1.
What is the InChIKey of [(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone?
The InChIKey is VECUVATUDUFWTH-WDSOQIARSA-N. The full InChI is InChI=1S/C21H28N6O/c28-20(25-11-6-17(7-12-25)26-13-10-22-15-26)19-14-16-4-1-2-5-18(16)27(19)21-23-8-3-9-24-21/h3,8-10,13,15-19H,1-2,4-7,11-12,14H2/t16-,18-,19-/m0/s1.
What are the key properties of [(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone?
[(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone has a molecular weight of 380.50 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-1-pyrimidin-2-yl-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-(4-imidazol-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 98857729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).