3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid

C24H25N5O4S — CID 123358800

IUPAC3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(n2c(CC3CC3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)C1
InChIInChI=1S/C24H25N5O4S/c30-24(31)27-11-4-5-17(15-27)29-21(13-16-8-9-16)26-20-14-25-23-19(22(20)29)10-12-28(23)34(32,33)18-6-2-1-3-7-18/h1-3,6-7,10,12,14,16-17H,4-5,8-9,11,13,15H2,(H,30,31)
InChIKeyRCZBIOQJFKICOE-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.89
Rot. Bonds5

About 3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid

3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid (PubChem CID 123358800) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid
PubChem CID123358800
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(n2c(CC3CC3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)C1
InChIInChI=1S/C24H25N5O4S/c30-24(31)27-11-4-5-17(15-27)29-21(13-16-8-9-16)26-20-14-25-23-19(22(20)29)10-12-28(23)34(32,33)18-6-2-1-3-7-18/h1-3,6-7,10,12,14,16-17H,4-5,8-9,11,13,15H2,(H,30,31)
InChIKeyRCZBIOQJFKICOE-UHFFFAOYSA-N
XLogP3.89
TPSA110.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

10-(benzenesulfonyl)-4-(chloromethyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67342363
tert-butyl 4-[4-(acetamidomethyl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67344393
2-[10-(benzenesulfonyl)-3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-(cyclopropylmethyl)acetamide
CID 134611559
[10-(benzenesulfonyl)-3-(1-benzylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl acetate
CID 58395545
tert-butyl 4-[10-(benzenesulfonyl)-4-[(4-hydroxypiperidin-1-yl)methyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylate
CID 67343415
1-[10-(benzenesulfonyl)-3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propan-1-ol
CID 71682330
N-[4-[10-(benzenesulfonyl)-4-(2-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]formamide
CID 123189665
[3-[10-(benzenesulfonyl)-4-[5-(hydroxymethyl)furan-2-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]-cyclopropylmethanone
CID 163210475
N-[[10-(benzenesulfonyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]methyl]methanesulfonamide
CID 67380498
(1R)-1-[10-(benzenesulfonyl)-3-[1-(4-phenylphenyl)sulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 172515770
5-[(3S)-3-[10-(benzenesulfonyl)-4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-1-yl]pentanenitrile
CID 172515818
2-[10-(benzenesulfonyl)-3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanamine
CID 67343398

Frequently Asked Questions

What is the IUPAC name of 3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid (CID 123358800) is 3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid is O=C(O)N1CCCC(n2c(CC3CC3)nc3cnc4c(ccn4S(=O)(=O)c4ccccc4)c32)C1.
What is the InChIKey of 3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid?
The InChIKey is RCZBIOQJFKICOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c30-24(31)27-11-4-5-17(15-27)29-21(13-16-8-9-16)26-20-14-25-23-19(22(20)29)10-12-28(23)34(32,33)18-6-2-1-3-7-18/h1-3,6-7,10,12,14,16-17H,4-5,8-9,11,13,15H2,(H,30,31).
What are the key properties of 3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid?
3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid has a molecular weight of 479.56 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(benzenesulfonyl)-4-(cyclopropylmethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 123358800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).