[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone

C30H29Cl3N4O3 — CID 171683548

IUPAC[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone
SMILESO=C(c1cc(Cl)c(Cl)c(Cl)c1)N1C[C@H]2OCCN(C(=O)[C@@H]3CN(Cc4ccccn4)C[C@H]3c3ccccc3)[C@H]2C1
InChIInChI=1S/C30H29Cl3N4O3/c31-24-12-20(13-25(32)28(24)33)29(38)36-17-26-27(18-36)40-11-10-37(26)30(39)23-16-35(14-21-8-4-5-9-34-21)15-22(23)19-6-2-1-3-7-19/h1-9,12-13,22-23,26-27H,10-11,14-18H2/t22-,23+,26-,27+/m0/s1
InChIKeyPNNAGPVVUMFWOA-AYFYORAVSA-N
MW599.95 g/mol
LogP5.01
Rot. Bonds5

About [(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone

[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone (PubChem CID 171683548) has the molecular formula C30H29Cl3N4O3 and a molecular weight of 599.95 g/mol. Its IUPAC name is [(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone
PubChem CID171683548
Molecular FormulaC30H29Cl3N4O3
Molecular Weight599.95 g/mol
Exact Mass598.13
IUPAC Name[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone
SMILESO=C(c1cc(Cl)c(Cl)c(Cl)c1)N1C[C@H]2OCCN(C(=O)[C@@H]3CN(Cc4ccccn4)C[C@H]3c3ccccc3)[C@H]2C1
InChIInChI=1S/C30H29Cl3N4O3/c31-24-12-20(13-25(32)28(24)33)29(38)36-17-26-27(18-36)40-11-10-37(26)30(39)23-16-35(14-21-8-4-5-9-34-21)15-22(23)19-6-2-1-3-7-19/h1-9,12-13,22-23,26-27H,10-11,14-18H2/t22-,23+,26-,27+/m0/s1
InChIKeyPNNAGPVVUMFWOA-AYFYORAVSA-N
XLogP5.01
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.95
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone with MolForge

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Related Compounds

(E)-N-[[4-[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl]phenyl]methyl]-3-pyridin-3-ylprop-2-enamide
CID 171684904
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335
[5-chloro-6-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 133273342
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
CID 98793047
[(4aS,7aS)-4-pyridin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1,3-oxazol-5-yl)methanone
CID 155877289
(4aR,7aS)-4-[[(2S)-oxolan-2-yl]methyl]-6-(pyridin-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 97377440
(3-chloro-4-methylphenyl)-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155499818
(4aS,7aS)-4-benzyl-N-pyridin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 97082326
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 131657820
(3,5-dimethylphenyl)-[4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 131680465
furan-2-yl-[2-(pyridin-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 131639426

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone (CID 171683548) is [(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone is O=C(c1cc(Cl)c(Cl)c(Cl)c1)N1C[C@H]2OCCN(C(=O)[C@@H]3CN(Cc4ccccn4)C[C@H]3c3ccccc3)[C@H]2C1.
What is the InChIKey of [(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone?
The InChIKey is PNNAGPVVUMFWOA-AYFYORAVSA-N. The full InChI is InChI=1S/C30H29Cl3N4O3/c31-24-12-20(13-25(32)28(24)33)29(38)36-17-26-27(18-36)40-11-10-37(26)30(39)23-16-35(14-21-8-4-5-9-34-21)15-22(23)19-6-2-1-3-7-19/h1-9,12-13,22-23,26-27H,10-11,14-18H2/t22-,23+,26-,27+/m0/s1.
What are the key properties of [(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone?
[(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone has a molecular weight of 599.95 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-6-(3,4,5-trichlorobenzoyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-[(3S,4R)-4-phenyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 171683548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).