[(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone

C26H34N4O — CID 92594909

IUPAC[(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2C[C@H](c3ccc(CN4CCCC4)cc3)[C@H]3CCCC[C@H]32)c(C)n1
InChIInChI=1S/C26H34N4O/c1-18-23(15-27-19(2)28-18)26(31)30-17-24(22-7-3-4-8-25(22)30)21-11-9-20(10-12-21)16-29-13-5-6-14-29/h9-12,15,22,24-25H,3-8,13-14,16-17H2,1-2H3/t22-,24-,25-/m1/s1
InChIKeyIVCVJFOTOHRPOX-QLBJFCOMSA-N
MW418.59 g/mol
LogP4.49
Rot. Bonds4

About [(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone

[(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone (PubChem CID 92594909) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is [(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
PubChem CID92594909
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name[(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2C[C@H](c3ccc(CN4CCCC4)cc3)[C@H]3CCCC[C@H]32)c(C)n1
InChIInChI=1S/C26H34N4O/c1-18-23(15-27-19(2)28-18)26(31)30-17-24(22-7-3-4-8-25(22)30)21-11-9-20(10-12-21)16-29-13-5-6-14-29/h9-12,15,22,24-25H,3-8,13-14,16-17H2,1-2H3/t22-,24-,25-/m1/s1
InChIKeyIVCVJFOTOHRPOX-QLBJFCOMSA-N
XLogP4.49
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 92594913
[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 70764712
(2,4-dimethylpyrimidin-5-yl)-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]methanone
CID 124994004
[(3S,3aS,7aR)-3-(4-methoxyphenyl)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopentylmethanone
CID 92596675
2-amino-4-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrimidine-5-carboxamide
CID 91798076
(2,4-dimethylpyrimidin-5-yl)-[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 56864739
[(3R,3aR,7aS)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596509
[(2R,3aS,8aR)-4-methyl-2-phenyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 110137684
[2-(3,5-dimethyl-1H-pyrazol-4-yl)azepan-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 75499342
1-(2,4-dimethylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 110836362
(2-amino-4-methylpyrimidin-5-yl)-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133125685
(2,4-dimethylpyrimidin-5-yl)-[(2S)-2-[2-methyl-6-(methylamino)pyrimidin-4-yl]pyrrolidin-1-yl]methanone
CID 124953053

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The IUPAC name of [(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone (CID 92594909) is [(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2C[C@H](c3ccc(CN4CCCC4)cc3)[C@H]3CCCC[C@H]32)c(C)n1.
What is the InChIKey of [(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
The InChIKey is IVCVJFOTOHRPOX-QLBJFCOMSA-N. The full InChI is InChI=1S/C26H34N4O/c1-18-23(15-27-19(2)28-18)26(31)30-17-24(22-7-3-4-8-25(22)30)21-11-9-20(10-12-21)16-29-13-5-6-14-29/h9-12,15,22,24-25H,3-8,13-14,16-17H2,1-2H3/t22-,24-,25-/m1/s1.
What are the key properties of [(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone?
[(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone has a molecular weight of 418.59 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,7aR)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone is sourced from PubChem (CID 92594909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).