3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

C27H26N2O3S — CID 19382435

IUPAC3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(Oc2cccc3ccccc23)C1
InChIInChI=1S/C27H26N2O3S/c30-33(31)26-14-5-10-21-9-3-12-24(27(21)26)29(33)17-6-16-28-18-15-22(19-28)32-25-13-4-8-20-7-1-2-11-23(20)25/h1-5,7-14,22H,6,15-19H2
InChIKeySVKNEYVJSITOFL-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.05
Rot. Bonds6

About 3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide

3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (PubChem CID 19382435) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.

Molecular Properties

Compound Name3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
PubChem CID19382435
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC Name3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
SMILESO=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(Oc2cccc3ccccc23)C1
InChIInChI=1S/C27H26N2O3S/c30-33(31)26-14-5-10-21-9-3-12-24(27(21)26)29(33)17-6-16-28-18-15-22(19-28)32-25-13-4-8-20-7-1-2-11-23(20)25/h1-5,7-14,22H,6,15-19H2
InChIKeySVKNEYVJSITOFL-UHFFFAOYSA-N
XLogP5.05
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]butyl]benzo[c][1,2]benzothiazine 5,5-dioxide
CID 14497342
2-[3-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 14497329
3-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 11397459
2-[3-(3-naphthalen-2-yloxypyrrolidin-1-yl)propyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 19382436
2-[1-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butyl]pyrrolidin-3-yl]oxybenzamide
CID 14497298
3-[6-[4-(2-fluorophenyl)piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide;hydrochloride
CID 155546189
3-[3-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 14580039
3-[3-[4-(1H-indol-5-yl)piperazin-1-yl]propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 10204026
4-(4-naphthalen-1-yloxypiperidin-1-yl)butanamide
CID 68516066
3-[4-[3-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)propyl]piperazin-1-yl]phenol
CID 19817099
4-[4-[4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)butyl]piperazin-1-yl]phenol
CID 19817080
3-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide
CID 155519516

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The IUPAC name of 3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide (CID 19382435) is 3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide.
What is the SMILES notation for 3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The canonical SMILES for 3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCC(Oc2cccc3ccccc23)C1.
What is the InChIKey of 3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
The InChIKey is SVKNEYVJSITOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c30-33(31)26-14-5-10-21-9-3-12-24(27(21)26)29(33)17-6-16-28-18-15-22(19-28)32-25-13-4-8-20-7-1-2-11-23(20)25/h1-5,7-14,22H,6,15-19H2.
What are the key properties of 3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide?
3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide has a molecular weight of 458.58 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-naphthalen-1-yloxypyrrolidin-1-yl)propyl]-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaene 2,2-dioxide is sourced from PubChem (CID 19382435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).