1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide

C16H26N4OS — CID 171768713

IUPAC1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide
SMILESCC(C[C@@H]1c2c3c(nn2CC12CCNCC2)CCC3)S(N)=O
InChIInChI=1S/C16H26N4OS/c1-11(22(17)21)9-13-15-12-3-2-4-14(12)19-20(15)10-16(13)5-7-18-8-6-16/h11,13,18H,2-10,17H2,1H3/t11?,13-,22?/m1/s1
InChIKeyRDJHFGOUWULEJJ-ZEGVAVKCSA-N
MW322.48 g/mol
LogP1.24
Rot. Bonds3

About 1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide

1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide (PubChem CID 171768713) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide.

Molecular Properties

Compound Name1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide
PubChem CID171768713
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide
SMILESCC(C[C@@H]1c2c3c(nn2CC12CCNCC2)CCC3)S(N)=O
InChIInChI=1S/C16H26N4OS/c1-11(22(17)21)9-13-15-12-3-2-4-14(12)19-20(15)10-16(13)5-7-18-8-6-16/h11,13,18H,2-10,17H2,1H3/t11?,13-,22?/m1/s1
InChIKeyRDJHFGOUWULEJJ-ZEGVAVKCSA-N
XLogP1.24
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide?
The IUPAC name of 1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide (CID 171768713) is 1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide.
What is the SMILES notation for 1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide?
The canonical SMILES for 1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide is CC(C[C@@H]1c2c3c(nn2CC12CCNCC2)CCC3)S(N)=O.
What is the InChIKey of 1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide?
The InChIKey is RDJHFGOUWULEJJ-ZEGVAVKCSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-11(22(17)21)9-13-15-12-3-2-4-14(12)19-20(15)10-16(13)5-7-18-8-6-16/h11,13,18H,2-10,17H2,1H3/t11?,13-,22?/m1/s1.
What are the key properties of 1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide?
1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide has a molecular weight of 322.48 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-spiro[6,7-diazatricyclo[6.3.0.02,6]undeca-1,7-diene-4,4'-piperidine]-3-yl]propane-2-sulfinamide is sourced from PubChem (CID 171768713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).