(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

C35H52N6O5 — CID 146116795

IUPAC(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
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)CC(=O)N1CCN(Cc3ccccc3O)[C@H](C1)C(=O)N1CCC(CC1)N1CCCC1C(=O)N2
InChIInChI=1S/C35H52N6O5/c1-34(2,3)21-30(43)37-17-12-35(13-18-37)22-31(44)40-20-19-39(23-25-7-4-5-9-29(25)42)28(24-40)33(46)38-15-10-26(11-16-38)41-14-6-8-27(41)32(45)36-35/h4-5,7,9,26-28,42H,6,8,10-24H2,1-3H3,(H,36,45)/t27?,28-/m1/s1
InChIKeyFJXOKUAFTABSPO-PLYLYKGUSA-N
MW636.84 g/mol
LogP2.18
Rot. Bonds3

About (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

(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 (PubChem CID 146116795) has the molecular formula C35H52N6O5 and a molecular weight of 636.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146116795
Molecular FormulaC35H52N6O5
Molecular Weight636.84 g/mol
Exact Mass636.40
IUPAC Name(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
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)CC(=O)N1CCN(Cc3ccccc3O)[C@H](C1)C(=O)N1CCC(CC1)N1CCCC1C(=O)N2
InChIInChI=1S/C35H52N6O5/c1-34(2,3)21-30(43)37-17-12-35(13-18-37)22-31(44)40-20-19-39(23-25-7-4-5-9-29(25)42)28(24-40)33(46)38-15-10-26(11-16-38)41-14-6-8-27(41)32(45)36-35/h4-5,7,9,26-28,42H,6,8,10-24H2,1-3H3,(H,36,45)/t27?,28-/m1/s1
InChIKeyFJXOKUAFTABSPO-PLYLYKGUSA-N
XLogP2.18
TPSA116.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.84
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S,16S)-16-[(4,4-difluorocyclohexyl)amino]-1'-(3,3-dimethylbutanoyl)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116847
(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
(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
(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
1-[9-(2,3-dihydro-1H-inden-2-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-3,3-dimethylbutan-1-one
CID 56918399
1-[(3S)-3-[(2-fluorophenyl)methoxy]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 93223160
(5S)-5-(cyclopentylamino)-1'-(3,3-dimethylbutanoyl)spiro[3,9,13-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-12,4'-piperidine]-4,10,14-trione
CID 154813804
(16S)-1'-(3,3-dimethylbutanoyl)-18-methylspiro[8,11-dioxa-1,5,14,18-tetrazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione
CID 154813317
1'-(3,3-dimethylbutanoyl)spiro[2,5,6,10b-tetrahydroimidazo[5,1-a]isoquinoline-3,4'-piperidine]-1-one
CID 167745307
N-benzyl-2-[(6S,11S,12R,18R,19S)-18-[(2-hydroxyphenyl)methylamino]-7,14,20-trioxo-2,8,15,21-tetrazapentacyclo[19.2.2.18,12.02,6.015,19]hexacosan-11-yl]acetamide
CID 154813242
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)CC(=O)N1CCC2(CC1)CC(=O)N1CCN(Cc3ccccc3O)[C@H](C1)C(=O)N1CCC(CC1)N1CCCC1C(=O)N2.
What is the InChIKey of (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?
The InChIKey is FJXOKUAFTABSPO-PLYLYKGUSA-N. The full InChI is InChI=1S/C35H52N6O5/c1-34(2,3)21-30(43)37-17-12-35(13-18-37)22-31(44)40-20-19-39(23-25-7-4-5-9-29(25)42)28(24-40)33(46)38-15-10-26(11-16-38)41-14-6-8-27(41)32(45)36-35/h4-5,7,9,26-28,42H,6,8,10-24H2,1-3H3,(H,36,45)/t27?,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 636.84 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146116795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).