(6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione

C42H58N6O6 — CID 146116628

IUPAC(6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione
SMILESCOc1cccc(CN2CC[C@H]3CC(=O)N4CCC(CC4)N4CCC[C@H]4C(=O)NC4(CCN(C(=O)COc5ccccc5)CC4)CC(=O)NCC[C@H]3C2)c1
InChIInChI=1S/C42H58N6O6/c1-53-36-10-5-7-31(25-36)28-45-20-13-32-26-39(50)46-21-14-34(15-22-46)48-19-6-11-37(48)41(52)44-42(27-38(49)43-18-12-33(32)29-45)16-23-47(24-17-42)40(51)30-54-35-8-3-2-4-9-35/h2-5,7-10,25,32-34,37H,6,11-24,26-30H2,1H3,(H,43,49)(H,44,52)/t32-,33-,37-/m0/s1
InChIKeyMZTYSYXVZUZVFI-BMQPFVSWSA-N
MW742.96 g/mol
LogP3.45
Rot. Bonds6

About (6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione

(6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione (PubChem CID 146116628) has the molecular formula C42H58N6O6 and a molecular weight of 742.96 g/mol. Its IUPAC name is (6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione.

Molecular Properties

Compound Name(6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione
PubChem CID146116628
Molecular FormulaC42H58N6O6
Molecular Weight742.96 g/mol
Exact Mass742.44
IUPAC Name(6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione
SMILESCOc1cccc(CN2CC[C@H]3CC(=O)N4CCC(CC4)N4CCC[C@H]4C(=O)NC4(CCN(C(=O)COc5ccccc5)CC4)CC(=O)NCC[C@H]3C2)c1
InChIInChI=1S/C42H58N6O6/c1-53-36-10-5-7-31(25-36)28-45-20-13-32-26-39(50)46-21-14-34(15-22-46)48-19-6-11-37(48)41(52)44-42(27-38(49)43-18-12-33(32)29-45)16-23-47(24-17-42)40(51)30-54-35-8-3-2-4-9-35/h2-5,7-10,25,32-34,37H,6,11-24,26-30H2,1H3,(H,43,49)(H,44,52)/t32-,33-,37-/m0/s1
InChIKeyMZTYSYXVZUZVFI-BMQPFVSWSA-N
XLogP3.45
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.96
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione with MolForge

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Related Compounds

(1S,14R)-1'-(4-fluorobenzoyl)-16-[(3-methoxyphenyl)methyl]-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813568
(1R,11S,12S,16S)-11-hydroxy-1'-[(3-methoxyphenyl)methyl]-12,19-dimethylspiro[4,8,13,19-tetrazabicyclo[14.4.0]icosane-7,4'-piperidine]-5,9,14-trione
CID 154813533
(6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116842
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
(1R,6R,11S,24R)-26-(4,4-difluorocyclohexyl)-8-[(3-methoxyphenyl)methyl]-17,20-dioxa-3,8,14,23,26-pentazatricyclo[22.2.1.06,11]heptacosane-2,13,22-trione
CID 146116896
(16R)-1'-(3,3-dimethylbutanoyl)-15-[(2-hydroxyphenyl)methyl]spiro[2,8,12,15,18-pentazatetracyclo[16.2.2.112,16.02,6]tricosane-9,4'-piperidine]-7,11,17-trione
CID 146116795
(1R,6R,11S,23S)-17,19-dihydroxy-8-[(3-methoxyphenyl)methyl]-25-propan-2-yl-3,8,14,22,25-pentazatricyclo[21.2.1.06,11]hexacosane-2,13,21-trione
CID 146116257
8-[(3-methoxyphenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72885490
(8S,9aS)-1'-[(3-methoxyphenyl)methyl]-8-[methyl-(1-methylpiperidin-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979209
(3aS,6aR)-1'-[2-(3-methoxyphenyl)acetyl]-2-methyl-5-(pyridin-3-ylmethyl)spiro[3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1-one
CID 97439144
(4S,9R,22R,23S)-7-benzyl-23-(2-oxo-2-pyrrolidin-1-ylethyl)-19-oxa-1,7,12,27-tetrazatetracyclo[20.3.1.114,18.04,9]heptacosa-14(27),15,17-triene-2,13-dione
CID 146117394
(1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione
CID 146116601

Frequently Asked Questions

What is the IUPAC name of (6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione?
The IUPAC name of (6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione (CID 146116628) is (6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione.
What is the SMILES notation for (6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione?
The canonical SMILES for (6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione is COc1cccc(CN2CC[C@H]3CC(=O)N4CCC(CC4)N4CCC[C@H]4C(=O)NC4(CCN(C(=O)COc5ccccc5)CC4)CC(=O)NCC[C@H]3C2)c1.
What is the InChIKey of (6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione?
The InChIKey is MZTYSYXVZUZVFI-BMQPFVSWSA-N. The full InChI is InChI=1S/C42H58N6O6/c1-53-36-10-5-7-31(25-36)28-45-20-13-32-26-39(50)46-21-14-34(15-22-46)48-19-6-11-37(48)41(52)44-42(27-38(49)43-18-12-33(32)29-45)16-23-47(24-17-42)40(51)30-54-35-8-3-2-4-9-35/h2-5,7-10,25,32-34,37H,6,11-24,26-30H2,1H3,(H,43,49)(H,44,52)/t32-,33-,37-/m0/s1.
What are the key properties of (6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione?
(6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione has a molecular weight of 742.96 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione is sourced from PubChem (CID 146116628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).