methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene

C27H42N4O9S2 — CID 159842867

IUPACmethanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene
SMILESCO.Cc1ccccc1.Cc1ccccc1.NC(=O)C1=CNCCC1.NC(=O)[C@@H]1CCCNC1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/2C7H8.C6H12N2O.C6H10N2O.CH4O.2O3S/c2*1-7-5-3-2-4-6-7;2*7-6(9)5-2-1-3-8-4-5;1-2;2*1-4(2)3/h2*2-6H,1H3;5,8H,1-4H2,(H2,7,9);4,8H,1-3H2,(H2,7,9);2H,1H3;;/t;;5-;;;;/m..1..../s1
InChIKeyNOXFPODBIIJRAW-KOTSIBKOSA-N
MW630.79 g/mol
LogP0.80
Rot. Bonds2

About methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene

methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene (PubChem CID 159842867) has the molecular formula C27H42N4O9S2 and a molecular weight of 630.79 g/mol. Its IUPAC name is methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene.

Molecular Properties

Compound Namemethanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene
PubChem CID159842867
Molecular FormulaC27H42N4O9S2
Molecular Weight630.79 g/mol
Exact Mass630.24
IUPAC Namemethanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene
SMILESCO.Cc1ccccc1.Cc1ccccc1.NC(=O)C1=CNCCC1.NC(=O)[C@@H]1CCCNC1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/2C7H8.C6H12N2O.C6H10N2O.CH4O.2O3S/c2*1-7-5-3-2-4-6-7;2*7-6(9)5-2-1-3-8-4-5;1-2;2*1-4(2)3/h2*2-6H,1H3;5,8H,1-4H2,(H2,7,9);4,8H,1-3H2,(H2,7,9);2H,1H3;;/t;;5-;;;;/m..1..../s1
InChIKeyNOXFPODBIIJRAW-KOTSIBKOSA-N
XLogP0.80
TPSA232.89 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

methanol;(3R)-piperidine-3-carboxamide;1,2,3,4-tetrahydropyridine-5-carboxamide;1,4-xylene
CID 161481816
4-methylbenzenesulfonic acid;(3R)-piperidine-3-carboxamide
CID 172751245
ethene;piperidine-3-carboxamide
CID 91354072
phenyl piperidine-3-carboxylate
CID 13360551
N-(3-amino-3-oxopropyl)-N-(3-methylphenyl)piperidine-3-carboxamide;hydrochloride
CID 119311461
3-(4-methylphenyl)-1-piperidin-3-ylpropan-1-one
CID 82289357
(3S)-N-(3-amino-3-oxopropyl)-N-benzylpiperidine-3-carboxamide
CID 81125382
N-(1-phenylethyl)piperidine-3-carboxamide
CID 18071982
N-(2-chlorophenyl)-N-methylpiperidine-3-carboxamide
CID 91609234
N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 18073073
(3S)-N-(2,5-dimethylpyrrol-1-yl)piperidine-3-carboxamide
CID 81134213
N-(2-amino-2-oxoethyl)-N-benzylpiperidine-3-carboxamide
CID 119323255

Frequently Asked Questions

What is the IUPAC name of methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene?
The IUPAC name of methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene (CID 159842867) is methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene.
What is the SMILES notation for methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene?
The canonical SMILES for methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene is CO.Cc1ccccc1.Cc1ccccc1.NC(=O)C1=CNCCC1.NC(=O)[C@@H]1CCCNC1.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene?
The InChIKey is NOXFPODBIIJRAW-KOTSIBKOSA-N. The full InChI is InChI=1S/2C7H8.C6H12N2O.C6H10N2O.CH4O.2O3S/c2*1-7-5-3-2-4-6-7;2*7-6(9)5-2-1-3-8-4-5;1-2;2*1-4(2)3/h2*2-6H,1H3;5,8H,1-4H2,(H2,7,9);4,8H,1-3H2,(H2,7,9);2H,1H3;;/t;;5-;;;;/m..1..../s1.
What are the key properties of methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene?
methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene has a molecular weight of 630.79 g/mol, XLogP of 0.80, 2 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;(3R)-piperidine-3-carboxamide;bis(sulfur trioxide);1,2,3,4-tetrahydropyridine-5-carboxamide;toluene is sourced from PubChem (CID 159842867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).