12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C17H22N6O2S — CID 137466181

IUPAC12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCN1C[C@H](CS(=O)(=O)C2CC2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H22N6O2S/c1-2-22-9-11(10-26(24,25)12-3-4-12)7-14(22)17-21-20-15-8-19-16-13(23(15)17)5-6-18-16/h5-6,8,11-12,14,18H,2-4,7,9-10H2,1H3/t11-,14-/m1/s1
InChIKeyFLUKSKQRZYLLAF-BXUZGUMPSA-N
MW374.47 g/mol
LogP1.57
Rot. Bonds5

About 12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 137466181) has the molecular formula C17H22N6O2S and a molecular weight of 374.47 g/mol. Its IUPAC name is 12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID137466181
Molecular FormulaC17H22N6O2S
Molecular Weight374.47 g/mol
Exact Mass374.15
IUPAC Name12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCN1C[C@H](CS(=O)(=O)C2CC2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C17H22N6O2S/c1-2-22-9-11(10-26(24,25)12-3-4-12)7-14(22)17-21-20-15-8-19-16-13(23(15)17)5-6-18-16/h5-6,8,11-12,14,18H,2-4,7,9-10H2,1H3/t11-,14-/m1/s1
InChIKeyFLUKSKQRZYLLAF-BXUZGUMPSA-N
XLogP1.57
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Related Compounds

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CID 136198852
CID 136198853
CID 136198853
CID 136198861
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CID 136198894
CID 136198894
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CID 136198953

Frequently Asked Questions

What is the IUPAC name of 12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 137466181) is 12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCN1C[C@H](CS(=O)(=O)C2CC2)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of 12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is FLUKSKQRZYLLAF-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H22N6O2S/c1-2-22-9-11(10-26(24,25)12-3-4-12)7-14(22)17-21-20-15-8-19-16-13(23(15)17)5-6-18-16/h5-6,8,11-12,14,18H,2-4,7,9-10H2,1H3/t11-,14-/m1/s1.
What are the key properties of 12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 374.47 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2R,4R)-4-(cyclopropylsulfonylmethyl)-1-ethylpyrrolidin-2-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 137466181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).