3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C20H25N7O3 — CID 90936932

IUPAC3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESC[C@H]1CCN(C(=O)N2CCC(N=O)CC2)C[C@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C20H25N7O3/c1-12-3-7-26(20(29)25-8-4-13(24-30)5-9-25)11-16(12)27-17-14-2-6-21-18(14)22-10-15(17)23-19(27)28/h2,6,10,12-13,16H,3-5,7-9,11H2,1H3,(H,21,22)(H,23,28)/t12-,16+/m0/s1
InChIKeyWEDIMCATBCRICS-BLLLJJGKSA-N
MW411.47 g/mol
LogP2.44
Rot. Bonds2

About 3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 90936932) has the molecular formula C20H25N7O3 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID90936932
Molecular FormulaC20H25N7O3
Molecular Weight411.47 g/mol
Exact Mass411.20
IUPAC Name3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESC[C@H]1CCN(C(=O)N2CCC(N=O)CC2)C[C@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21
InChIInChI=1S/C20H25N7O3/c1-12-3-7-26(20(29)25-8-4-13(24-30)5-9-25)11-16(12)27-17-14-2-6-21-18(14)22-10-15(17)23-19(27)28/h2,6,10,12-13,16H,3-5,7-9,11H2,1H3,(H,21,22)(H,23,28)/t12-,16+/m0/s1
InChIKeyWEDIMCATBCRICS-BLLLJJGKSA-N
XLogP2.44
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one 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

1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]cyclopropane-1-carbonitrile
CID 15953429
(3R,4R)-N-(cyanomethyl)-N,4-dimethyl-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carboxamide
CID 15953476
3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 15953425
3-oxo-3-[(3S)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)pyrrolidin-1-yl]propanenitrile
CID 67278525
3-[(3R)-piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;dihydrochloride
CID 67277965
3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278113
3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278332
3-[(3R)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 91567383
3-[(1R,3R)-3-(hydroxymethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67277690
N-[3-oxo-3-[(3R)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidin-1-yl]-1-phenylprop-1-en-2-yl]acetamide
CID 91055095
ethane;3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;propane
CID 143393034
3-[(1R,3S)-3-(4-oxo-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)cyclohexyl]prop-2-enoic acid
CID 91058422

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 90936932) is 3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is C[C@H]1CCN(C(=O)N2CCC(N=O)CC2)C[C@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21.
What is the InChIKey of 3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is WEDIMCATBCRICS-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H25N7O3/c1-12-3-7-26(20(29)25-8-4-13(24-30)5-9-25)11-16(12)27-17-14-2-6-21-18(14)22-10-15(17)23-19(27)28/h2,6,10,12-13,16H,3-5,7-9,11H2,1H3,(H,21,22)(H,23,28)/t12-,16+/m0/s1.
What are the key properties of 3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 411.47 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 90936932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).