(1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione

C26H37N5O4 — CID 110063379

IUPAC(1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
SMILESCC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(C(=O)c1cccc(C)n1)CC3
InChIInChI=1S/C26H37N5O4/c1-18-6-5-8-22(28-18)24(34)30-14-11-26(12-15-30)10-4-3-7-20-17-31(19(2)32)13-9-21(20)29-23(33)16-27-25(26)35/h5-6,8,20-21H,3-4,7,9-17H2,1-2H3,(H,27,35)(H,29,33)/t20-,21+/m0/s1
InChIKeyYQILECAAUPQWGE-LEWJYISDSA-N
MW483.61 g/mol
LogP1.66
Rot. Bonds1

About (1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione

(1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione (PubChem CID 110063379) has the molecular formula C26H37N5O4 and a molecular weight of 483.61 g/mol. Its IUPAC name is (1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione.

Molecular Properties

Compound Name(1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
PubChem CID110063379
Molecular FormulaC26H37N5O4
Molecular Weight483.61 g/mol
Exact Mass483.28
IUPAC Name(1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione
SMILESCC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(C(=O)c1cccc(C)n1)CC3
InChIInChI=1S/C26H37N5O4/c1-18-6-5-8-22(28-18)24(34)30-14-11-26(12-15-30)10-4-3-7-20-17-31(19(2)32)13-9-21(20)29-23(33)16-27-25(26)35/h5-6,8,20-21H,3-4,7,9-17H2,1-2H3,(H,27,35)(H,29,33)/t20-,21+/m0/s1
InChIKeyYQILECAAUPQWGE-LEWJYISDSA-N
XLogP1.66
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione with MolForge

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Related Compounds

(3,3-Dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
CID 24808495
1-(4-Methoxybutyl)-N-(2-Methylpropyl)-N-[(3s,5r)-5-(Morpholine-4-Carbonyl)piperidin-3-Yl]-5-Phenyl-1h-Pyrrole-2-Carboxamide
CID 58355693
4-N-cyclopropyl-2-N-methyl-6-[(1S)-1-phenylethyl]pyridine-2,4-dicarboxamide
CID 132185545
6-benzyl-2-N-methyl-4-N-[(1S,2S)-2-methylcyclopropyl]pyridine-2,4-dicarboxamide
CID 132186011
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-2-(2,6-dimethyl-3-pyridinyl)-N,N-dimethylacetamide
CID 11554957
(2R)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-2,5-dioxo-6-pentan-3-ylpiperazin-1-yl]-2-(2,6-dimethyl-3-pyridinyl)-N-methylacetamide
CID 11691437
(2R)-2-{(3R,6R)-3-(2,3-Dihydro-1H-inden-2-yl)-6-[(1S)-1-methylpropyl]-2,5-dioxo-1-piperazinyl}-2-(2,6-dimethyl-3-pyridinyl)-N-methylethanamide
CID 11705315
(2R)-2-[(2R,5R)-2-[(2S)-butan-2-yl]-5-(2,3-dihydro-1H-inden-2-yl)-3,6-dioxopiperazin-1-yl]-2-(2,6-dimethyl-3-pyridinyl)-N,N-dimethylacetamide
CID 11719871
6-tert-butyl-N-[(3S)-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(methylsulfonylmethyl)cyclohexyl]-2-oxopyrrolidin-3-yl]pyridine-2-carboxamide
CID 68767802
N-[(3S)-1-[(1S,2R,4R)-2-acetamido-4-(tert-butylamino)cyclohexyl]-2-oxopyrrolidin-3-yl]-6-tert-butylpyridine-2-carboxamide
CID 91884571
1-[4-[4-[4-(2,6-Diphenylpyridine-4-carbonyl)piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 24992397
1-(4-(4-(4-(2,6-Dip-tolylisonicotinoyl)piperazin-1-yl)piperidine-1-carbonyl)piperidin-1-yl)ethanone
CID 45375926

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The IUPAC name of (1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione (CID 110063379) is (1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione.
What is the SMILES notation for (1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The canonical SMILES for (1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione is CC(=O)N1CC[C@H]2NC(=O)CNC(=O)C3(CCCC[C@H]2C1)CCN(C(=O)c1cccc(C)n1)CC3.
What is the InChIKey of (1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
The InChIKey is YQILECAAUPQWGE-LEWJYISDSA-N. The full InChI is InChI=1S/C26H37N5O4/c1-18-6-5-8-22(28-18)24(34)30-14-11-26(12-15-30)10-4-3-7-20-17-31(19(2)32)13-9-21(20)29-23(33)16-27-25(26)35/h5-6,8,20-21H,3-4,7,9-17H2,1-2H3,(H,27,35)(H,29,33)/t20-,21+/m0/s1.
What are the key properties of (1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione?
(1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione has a molecular weight of 483.61 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-14-acetyl-1'-(6-methylpyridine-2-carbonyl)spiro[2,5,14-triazabicyclo[10.4.0]hexadecane-7,4'-piperidine]-3,6-dione is sourced from PubChem (CID 110063379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).