[(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

C23H28N2O4 — CID 110220461

IUPAC[(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCOc1cccc([C@@]2(O)CC[C@@H]3CN(C(=O)c4noc5c4CC(C)CC5)C[C@@H]32)c1
InChIInChI=1S/C23H28N2O4/c1-14-6-7-20-18(10-14)21(24-29-20)22(26)25-12-15-8-9-23(27,19(15)13-25)16-4-3-5-17(11-16)28-2/h3-5,11,14-15,19,27H,6-10,12-13H2,1-2H3/t14?,15-,19+,23+/m1/s1
InChIKeyBOFBVFUNQOVBHO-KXARLMTHSA-N
MW396.49 g/mol
LogP3.18
Rot. Bonds3

About [(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone

[(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (PubChem CID 110220461) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
PubChem CID110220461
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name[(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
SMILESCOc1cccc([C@@]2(O)CC[C@@H]3CN(C(=O)c4noc5c4CC(C)CC5)C[C@@H]32)c1
InChIInChI=1S/C23H28N2O4/c1-14-6-7-20-18(10-14)21(24-29-20)22(26)25-12-15-8-9-23(27,19(15)13-25)16-4-3-5-17(11-16)28-2/h3-5,11,14-15,19,27H,6-10,12-13H2,1-2H3/t14?,15-,19+,23+/m1/s1
InChIKeyBOFBVFUNQOVBHO-KXARLMTHSA-N
XLogP3.18
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone with MolForge

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Related Compounds

[(3aS,4S,6aR)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 51594942
[(3aS,7S,7aS)-7-hydroxy-7-(3-methoxyphenyl)-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124824451
[(5S)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 40976018
5-[[4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]sulfonyl]-1,3-dihydrobenzimidazol-2-one
CID 46953530
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 19333617
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl]methanone
CID 92706694
[3-(3-methoxyphenyl)-2,5-dihydropyrrol-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-yl)methanone
CID 136534015
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086
trans-(1R,2S)-1-(3-methoxyphenyl)-2-methylcyclopentan-1-ol
CID 124509188
(5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 29056700
1-(3-methoxyphenyl)-2,5-dimethylcyclohexan-1-ol
CID 64756237
4-amino-1-(3-methoxyphenyl)-2-methylcyclohexan-1-ol
CID 22146616

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The IUPAC name of [(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone (CID 110220461) is [(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is COc1cccc([C@@]2(O)CC[C@@H]3CN(C(=O)c4noc5c4CC(C)CC5)C[C@@H]32)c1.
What is the InChIKey of [(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
The InChIKey is BOFBVFUNQOVBHO-KXARLMTHSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-14-6-7-20-18(10-14)21(24-29-20)22(26)25-12-15-8-9-23(27,19(15)13-25)16-4-3-5-17(11-16)28-2/h3-5,11,14-15,19,27H,6-10,12-13H2,1-2H3/t14?,15-,19+,23+/m1/s1.
What are the key properties of [(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone?
[(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone has a molecular weight of 396.49 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-hydroxy-4-(3-methoxyphenyl)-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone is sourced from PubChem (CID 110220461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).