5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one

C22H28N4O3 — CID 136866474

IUPAC5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CC(=O)N2C[C@H](c3ccccc3)[C@H]3[C@@H](O)CCNC[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C22H28N4O3/c1-13-16(22(29)25-14(2)24-13)10-20(28)26-12-17(15-6-4-3-5-7-15)21-18(26)11-23-9-8-19(21)27/h3-7,17-19,21,23,27H,8-12H2,1-2H3,(H,24,25,29)/t17-,18+,19+,21-/m1/s1
InChIKeyNZJIUTMYMZKJKN-XODKDNOYSA-N
MW396.49 g/mol
LogP0.89
Rot. Bonds3

About 5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136866474) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136866474
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CC(=O)N2C[C@H](c3ccccc3)[C@H]3[C@@H](O)CCNC[C@@H]32)c(=O)[nH]1
InChIInChI=1S/C22H28N4O3/c1-13-16(22(29)25-14(2)24-13)10-20(28)26-12-17(15-6-4-3-5-7-15)21-18(26)11-23-9-8-19(21)27/h3-7,17-19,21,23,27H,8-12H2,1-2H3,(H,24,25,29)/t17-,18+,19+,21-/m1/s1
InChIKeyNZJIUTMYMZKJKN-XODKDNOYSA-N
XLogP0.89
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2,4-dimethyl-5-[2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136870617
5-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 137047146
2,4-dimethyl-5-[2-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136903624
5-[2-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one;hydrochloride
CID 171706846
5-[2-[(3R)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136757579
5-[2-[(3S)-3-benzoylpiperidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136757578
2,4-dimethyl-5-[2-oxo-2-(7-phenyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethyl]-1H-pyrimidin-6-one
CID 165426094
4-[(3S)-1-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidin-3-yl]benzoic acid
CID 136804322
5-[2-[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136903628
5-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136903627
2,4-dimethyl-5-[2-oxo-2-(4-phenylmethoxypiperidin-1-yl)ethyl]-1H-pyrimidin-6-one
CID 135881334
1'-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-2'-pyridin-3-ylspiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166616771

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136866474) is 5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(CC(=O)N2C[C@H](c3ccccc3)[C@H]3[C@@H](O)CCNC[C@@H]32)c(=O)[nH]1.
What is the InChIKey of 5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is NZJIUTMYMZKJKN-XODKDNOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-13-16(22(29)25-14(2)24-13)10-20(28)26-12-17(15-6-4-3-5-7-15)21-18(26)11-23-9-8-19(21)27/h3-7,17-19,21,23,27H,8-12H2,1-2H3,(H,24,25,29)/t17-,18+,19+,21-/m1/s1.
What are the key properties of 5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 396.49 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S,3aR,4S,8aR)-4-hydroxy-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[2,3-c]azepin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136866474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).