(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

C34H56F2N6O4 — CID 146116847

IUPAC(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
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)CC(=O)NCCC[C@H](NC1CCC(F)(F)CC1)C(=O)N1CCC(CC1)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C34H56F2N6O4/c1-32(2,3)23-29(44)40-20-14-33(15-21-40)22-28(43)37-16-4-6-26(38-24-8-12-34(35,36)13-9-24)31(46)41-18-10-25(11-19-41)42-17-5-7-27(42)30(45)39-33/h24-27,38H,4-23H2,1-3H3,(H,37,43)(H,39,45)/t26-,27-/m0/s1
InChIKeyHIRKUYVPEIVGSH-SVBPBHIXSA-N
MW650.86 g/mol
LogP3.19
Rot. Bonds3

About (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

(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 (PubChem CID 146116847) has the molecular formula C34H56F2N6O4 and a molecular weight of 650.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146116847
Molecular FormulaC34H56F2N6O4
Molecular Weight650.86 g/mol
Exact Mass650.43
IUPAC Name(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
SMILESCC(C)(C)CC(=O)N1CCC2(CC1)CC(=O)NCCC[C@H](NC1CCC(F)(F)CC1)C(=O)N1CCC(CC1)N1CCC[C@H]1C(=O)N2
InChIInChI=1S/C34H56F2N6O4/c1-32(2,3)23-29(44)40-20-14-33(15-21-40)22-28(43)37-16-4-6-26(38-24-8-12-34(35,36)13-9-24)31(46)41-18-10-25(11-19-41)42-17-5-7-27(42)30(45)39-33/h24-27,38H,4-23H2,1-3H3,(H,37,43)(H,39,45)/t26-,27-/m0/s1
InChIKeyHIRKUYVPEIVGSH-SVBPBHIXSA-N
XLogP3.19
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.86
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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
(12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione
CID 154813824
(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
(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,12S)-8-[2-[(4,4-difluorocyclohexyl)amino]ethyl]-7,10,14-trioxo-2,8,11,15-tetrazatricyclo[13.2.2.02,6]nonadecane-12-carboxamide
CID 146116755
(1S,6S,8S,17R)-1'-benzoyl-19-(4,4-difluorocyclohexyl)-6-fluorospiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
CID 154813543
3-(cyclopropylamino)-1-(2-hydroxy-4,4-dimethylpentyl)piperidin-2-one
CID 107159445
1-[3-(3,3-dimethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]-3,3-dimethylbutan-1-one
CID 166255184
3-(cyclopropylamino)-1-[(1-methylcyclobutyl)methyl]piperidin-2-one
CID 114109373

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)CC(=O)N1CCC2(CC1)CC(=O)NCCC[C@H](NC1CCC(F)(F)CC1)C(=O)N1CCC(CC1)N1CCC[C@H]1C(=O)N2.
What is the InChIKey of (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?
The InChIKey is HIRKUYVPEIVGSH-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H56F2N6O4/c1-32(2,3)23-29(44)40-20-14-33(15-21-40)22-28(43)37-16-4-6-26(38-24-8-12-34(35,36)13-9-24)31(46)41-18-10-25(11-19-41)42-17-5-7-27(42)30(45)39-33/h24-27,38H,4-23H2,1-3H3,(H,37,43)(H,39,45)/t26-,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 650.86 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146116847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).