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

C19H25N5O2S — CID 147419545

IUPAC12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@H]1C[C@@H](CS(=O)(=O)C2CC2)C[C@]1(C)c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H25N5O2S/c1-3-13-8-12(11-27(25,26)14-4-5-14)9-19(13,2)18-23-22-16-10-21-17-15(24(16)18)6-7-20-17/h6-7,10,12-14,20H,3-5,8-9,11H2,1-2H3/t12-,13+,19+/m1/s1
InChIKeyDSEXDVIBNLHZBY-NQCMUKECSA-N
MW387.51 g/mol
LogP2.88
Rot. Bonds5

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

12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 147419545) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID147419545
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC[C@H]1C[C@@H](CS(=O)(=O)C2CC2)C[C@]1(C)c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H25N5O2S/c1-3-13-8-12(11-27(25,26)14-4-5-14)9-19(13,2)18-23-22-16-10-21-17-15(24(16)18)6-7-20-17/h6-7,10,12-14,20H,3-5,8-9,11H2,1-2H3/t12-,13+,19+/m1/s1
InChIKeyDSEXDVIBNLHZBY-NQCMUKECSA-N
XLogP2.88
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-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

(1R,3S,4S)-4-ethyl-3-methyl-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine
CID 136994704
12-[(1S,4S)-4-(cyclopropylsulfonylmethyl)-2,2-dimethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 146692690
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
12-[(1R,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-propan-2-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 159499392
1-(2,2-dichlorocyclopropyl)-N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methanesulfonamide
CID 137072840
N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-N-(2-hydroxyethyl)cyclopropanesulfonamide
CID 137090050
1-[(1R,4R)-3,3-dimethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]cyclopropane-1-sulfonamide
CID 160949875
N-[(3R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]-3,3-difluoroazetidine-1-sulfonamide
CID 162569422
12-[(1S,2R,4S)-2-ethyl-4-[[(2R)-2-methylpyrrolidin-1-yl]sulfonylmethyl]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 158984960
12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137213417
(3S,5R)-5-ethyl-1-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)pyrrolidin-3-amine
CID 137078870
trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride
CID 136994711

Frequently Asked Questions

What is the IUPAC name of 12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 147419545) is 12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-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-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC[C@H]1C[C@@H](CS(=O)(=O)C2CC2)C[C@]1(C)c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of 12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is DSEXDVIBNLHZBY-NQCMUKECSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-3-13-8-12(11-27(25,26)14-4-5-14)9-19(13,2)18-23-22-16-10-21-17-15(24(16)18)6-7-20-17/h6-7,10,12-14,20H,3-5,8-9,11H2,1-2H3/t12-,13+,19+/m1/s1.
What are the key properties of 12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 387.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1S,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-ethyl-1-methylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 147419545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).