2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate

C63H63N9O8S — CID 123835110

About 2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate

2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate (PubChem CID 123835110) has the molecular formula C63H63N9O8S and a molecular weight of 1106.32 g/mol. Its IUPAC name is 2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate.

Molecular Properties

• Compound Name: 2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate
• PubChem CID: 123835110
• Molecular Formula: C63H63N9O8S
• Molecular Weight: 1106.32 g/mol
• Exact Mass: 1105.45
• IUPAC Name: 2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate
• SMILES: CC(C)(O)c1ccc(-c2nc(COCCN)n3c2cnc2[nH]ccc23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(COCCCC(=O)OCC4c5ccccc5-c5ccccc54)n23)cc1
• InChI: InChI=1S/C43H40N4O6S.C20H23N5O2/c1-28-14-20-31(21-15-28)54(50,51)46-23-22-37-42(46)44-25-38-41(29-16-18-30(19-17-29)43(2,3)49)45-39(47(37)38)27-52-24-8-13-40(48)53-26-36-34-11-6-4-9-32(34)33-10-5-7-12-35(33)36;1-20(2,26)14-5-3-13(4-6-14)18-16-11-23-19-15(7-9-22-19)25(16)17(24-18)12-27-10-8-21/h4-7,9-12,14-23,25,36,49H,8,13,24,26-27H2,1-3H3;3-7,9,11,22,26H,8,10,12,21H2,1-2H3
• InChIKey: FGGLNNNRDMGYPP-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 226.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.32
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate?

The IUPAC name of 2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate (CID 123835110) is 2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate.

What is the SMILES notation for 2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate?

The canonical SMILES for 2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate is CC(C)(O)c1ccc(-c2nc(COCCN)n3c2cnc2[nH]ccc23)cc1.Cc1ccc(S(=O)(=O)n2ccc3c2ncc2c(-c4ccc(C(C)(C)O)cc4)nc(COCCCC(=O)OCC4c5ccccc5-c5ccccc54)n23)cc1.

What is the InChIKey of 2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate?

The InChIKey is FGGLNNNRDMGYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N4O6S.C20H23N5O2/c1-28-14-20-31(21-15-28)54(50,51)46-23-22-37-42(46)44-25-38-41(29-16-18-30(19-17-29)43(2,3)49)45-39(47(37)38)27-52-24-8-13-40(48)53-26-36-34-11-6-4-9-32(34)33-10-5-7-12-35(33)36;1-20(2,26)14-5-3-13(4-6-14)18-16-11-23-19-15(7-9-22-19)25(16)17(24-18)12-27-10-8-21/h4-7,9-12,14-23,25,36,49H,8,13,24,26-27H2,1-3H3;3-7,9,11,22,26H,8,10,12,21H2,1-2H3.

What are the key properties of 2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate?

2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate has a molecular weight of 1106.32 g/mol, XLogP of 10.36, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[12-(2-aminoethoxymethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]phenyl]propan-2-ol;9H-fluoren-9-ylmethyl 4-[[10-[4-(2-hydroxypropan-2-yl)phenyl]-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]methoxy]butanoate is sourced from PubChem (CID 123835110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).