[(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone

C22H27N3O3 — CID 155900636

IUPAC[(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2[C@@H](c3ccccc3)C[C@@]3(C)[C@H](O)[C@H](O)CCC[C@@H]23)n1
InChIInChI=1S/C22H27N3O3/c1-14-23-12-11-16(24-14)21(28)25-17(15-7-4-3-5-8-15)13-22(2)19(25)10-6-9-18(26)20(22)27/h3-5,7-8,11-12,17-20,26-27H,6,9-10,13H2,1-2H3/t17-,18-,19-,20-,22-/m1/s1
InChIKeyJHYQPNDMXGCTDL-CDVBAKLBSA-N
MW381.48 g/mol
LogP2.65
Rot. Bonds2

About [(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone

[(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone (PubChem CID 155900636) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is [(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone
PubChem CID155900636
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name[(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone
SMILESCc1nccc(C(=O)N2[C@@H](c3ccccc3)C[C@@]3(C)[C@H](O)[C@H](O)CCC[C@@H]23)n1
InChIInChI=1S/C22H27N3O3/c1-14-23-12-11-16(24-14)21(28)25-17(15-7-4-3-5-8-15)13-22(2)19(25)10-6-9-18(26)20(22)27/h3-5,7-8,11-12,17-20,26-27H,6,9-10,13H2,1-2H3/t17-,18-,19-,20-,22-/m1/s1
InChIKeyJHYQPNDMXGCTDL-CDVBAKLBSA-N
XLogP2.65
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone with MolForge

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Related Compounds

[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 110153513
[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-[4-(3-aminopropoxy)phenyl]methanone
CID 155984242
1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone
CID 110153679
1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(oxan-4-yl)ethanone
CID 110153677
[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 110153648
1-[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(2-fluorophenyl)ethanone
CID 110153452
1-[(2R,3aR,4R,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 110153592
(7R)-1-(2-methylpyrimidine-4-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 95144787
[(6S)-3-methyl-6-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-(2-methylpyrimidin-4-yl)methanone
CID 124959844
(2S,3aS,7aS)-1-(2-methylpyrimidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150994
[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-4-ylmethanone
CID 110137331
[(4R)-1,4-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl]-(2-methylpyrimidin-4-yl)methanone
CID 96509869

Frequently Asked Questions

What is the IUPAC name of [(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone?
The IUPAC name of [(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone (CID 155900636) is [(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone?
The canonical SMILES for [(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone is Cc1nccc(C(=O)N2[C@@H](c3ccccc3)C[C@@]3(C)[C@H](O)[C@H](O)CCC[C@@H]23)n1.
What is the InChIKey of [(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone?
The InChIKey is JHYQPNDMXGCTDL-CDVBAKLBSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-14-23-12-11-16(24-14)21(28)25-17(15-7-4-3-5-8-15)13-22(2)19(25)10-6-9-18(26)20(22)27/h3-5,7-8,11-12,17-20,26-27H,6,9-10,13H2,1-2H3/t17-,18-,19-,20-,22-/m1/s1.
What are the key properties of [(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone?
[(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone has a molecular weight of 381.48 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aR,4S,5R,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-(2-methylpyrimidin-4-yl)methanone is sourced from PubChem (CID 155900636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).