[(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

C26H34N2O4 — CID 155984242

IUPAC[(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
SMILESC[C@@]12C[C@H](c3ccccc3)N(C(=O)c3ccc(OCCCN)cc3)[C@@H]1CCC[C@H](O)[C@@H]2O
InChIInChI=1S/C26H34N2O4/c1-26-17-21(18-7-3-2-4-8-18)28(23(26)10-5-9-22(29)24(26)30)25(31)19-11-13-20(14-12-19)32-16-6-15-27/h2-4,7-8,11-14,21-24,29-30H,5-6,9-10,15-17,27H2,1H3/t21-,22+,23-,24+,26-/m1/s1
InChIKeyOMRQMIXTGKHYDD-CAIUVPPLSA-N
MW438.57 g/mol
LogP3.28
Rot. Bonds6

About [(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

[(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 (PubChem CID 155984242) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155984242
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name[(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
SMILESC[C@@]12C[C@H](c3ccccc3)N(C(=O)c3ccc(OCCCN)cc3)[C@@H]1CCC[C@H](O)[C@@H]2O
InChIInChI=1S/C26H34N2O4/c1-26-17-21(18-7-3-2-4-8-18)28(23(26)10-5-9-22(29)24(26)30)25(31)19-11-13-20(14-12-19)32-16-6-15-27/h2-4,7-8,11-14,21-24,29-30H,5-6,9-10,15-17,27H2,1H3/t21-,22+,23-,24+,26-/m1/s1
InChIKeyOMRQMIXTGKHYDD-CAIUVPPLSA-N
XLogP3.28
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[(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
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
[(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
(2S,3aS,9aS)-3a-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110145592
1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129458735
(2S,3aR,8aS)-1-[4-(3-aminopropoxy)benzoyl]-2-(4-fluorophenyl)-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 155984241
[(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
3-(4-butoxybenzoyl)-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 42728488
[4-(3-aminopropoxy)phenyl]-[(3S,4S)-3-hydroxy-4-methoxypyrrolidin-1-yl]methanone
CID 118787188
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(3-aminopropoxy)phenyl]methanone
CID 110145694
(2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 129456307
5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one
CID 110137370

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@]12C[C@H](c3ccccc3)N(C(=O)c3ccc(OCCCN)cc3)[C@@H]1CCC[C@H](O)[C@@H]2O.
What is the InChIKey of [(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?
The InChIKey is OMRQMIXTGKHYDD-CAIUVPPLSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-26-17-21(18-7-3-2-4-8-18)28(23(26)10-5-9-22(29)24(26)30)25(31)19-11-13-20(14-12-19)32-16-6-15-27/h2-4,7-8,11-14,21-24,29-30H,5-6,9-10,15-17,27H2,1H3/t21-,22+,23-,24+,26-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 438.57 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155984242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).