2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid

C30H29N5O6S — CID 67346030

IUPAC2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid
SMILESCC(C(=O)O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C30H29N5O6S/c1-20(29(36)37)27-32-25-18-31-28-24(14-17-34(28)42(39,40)23-10-6-3-7-11-23)26(25)35(27)22-12-15-33(16-13-22)30(38)41-19-21-8-4-2-5-9-21/h2-11,14,17-18,20,22H,12-13,15-16,19H2,1H3,(H,36,37)
InChIKeyFYFDMFBFBIMRMO-UHFFFAOYSA-N
MW587.66 g/mol
LogP4.78
Rot. Bonds7

About 2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid

2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid (PubChem CID 67346030) has the molecular formula C30H29N5O6S and a molecular weight of 587.66 g/mol. Its IUPAC name is 2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid
PubChem CID67346030
Molecular FormulaC30H29N5O6S
Molecular Weight587.66 g/mol
Exact Mass587.18
IUPAC Name2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid
SMILESCC(C(=O)O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C30H29N5O6S/c1-20(29(36)37)27-32-25-18-31-28-24(14-17-34(28)42(39,40)23-10-6-3-7-11-23)26(25)35(27)22-12-15-33(16-13-22)30(38)41-19-21-8-4-2-5-9-21/h2-11,14,17-18,20,22H,12-13,15-16,19H2,1H3,(H,36,37)
InChIKeyFYFDMFBFBIMRMO-UHFFFAOYSA-N
XLogP4.78
TPSA136.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.66
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid?
The IUPAC name of 2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid (CID 67346030) is 2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid.
What is the SMILES notation for 2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid?
The canonical SMILES for 2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid is CC(C(=O)O)c1nc2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2n1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid?
The InChIKey is FYFDMFBFBIMRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O6S/c1-20(29(36)37)27-32-25-18-31-28-24(14-17-34(28)42(39,40)23-10-6-3-7-11-23)26(25)35(27)22-12-15-33(16-13-22)30(38)41-19-21-8-4-2-5-9-21/h2-11,14,17-18,20,22H,12-13,15-16,19H2,1H3,(H,36,37).
What are the key properties of 2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid?
2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid has a molecular weight of 587.66 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(benzenesulfonyl)-3-(1-phenylmethoxycarbonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]propanoic acid is sourced from PubChem (CID 67346030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).