(3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide

C23H42N4O5S — CID 92687078

IUPAC(3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
SMILESC[C@@H]1CCC[C@H](C)N1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C23H42N4O5S/c1-19-6-3-7-20(2)27(19)13-5-11-24-22(28)21-8-4-12-26(18-21)33(29,30)25-14-9-23(10-15-25)31-16-17-32-23/h19-21H,3-18H2,1-2H3,(H,24,28)/t19-,20+,21-/m1/s1
InChIKeyJGNZBIWMRXLHDE-QHAWAJNXSA-N
MW486.68 g/mol
LogP1.55
Rot. Bonds7

About (3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide

(3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide (PubChem CID 92687078) has the molecular formula C23H42N4O5S and a molecular weight of 486.68 g/mol. Its IUPAC name is (3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
PubChem CID92687078
Molecular FormulaC23H42N4O5S
Molecular Weight486.68 g/mol
Exact Mass486.29
IUPAC Name(3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
SMILESC[C@@H]1CCC[C@H](C)N1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C23H42N4O5S/c1-19-6-3-7-20(2)27(19)13-5-11-24-22(28)21-8-4-12-26(18-21)33(29,30)25-14-9-23(10-15-25)31-16-17-32-23/h19-21H,3-18H2,1-2H3,(H,24,28)/t19-,20+,21-/m1/s1
InChIKeyJGNZBIWMRXLHDE-QHAWAJNXSA-N
XLogP1.55
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92687076
(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide
CID 92687080
(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92687039
N-butan-2-yl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
CID 22552814
(3S)-N-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 124759709
(3S)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxamide
CID 98477781
N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
CID 22552816
(3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
CID 92687016
(3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]piperidine-3-carboxamide
CID 98477675
N-[3-(2-ethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 46273860
(3R)-1-morpholin-4-ylsulfonyl-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 92686965
N-(2-aminoethyl)-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide
CID 63253133

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide (CID 92687078) is (3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide is C[C@@H]1CCC[C@H](C)N1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1.
What is the InChIKey of (3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide?
The InChIKey is JGNZBIWMRXLHDE-QHAWAJNXSA-N. The full InChI is InChI=1S/C23H42N4O5S/c1-19-6-3-7-20(2)27(19)13-5-11-24-22(28)21-8-4-12-26(18-21)33(29,30)25-14-9-23(10-15-25)31-16-17-32-23/h19-21H,3-18H2,1-2H3,(H,24,28)/t19-,20+,21-/m1/s1.
What are the key properties of (3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide?
(3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide has a molecular weight of 486.68 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 92687078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).