tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate

C30H37N11O2 — CID 137161309

About tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate

tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate (PubChem CID 137161309) has the molecular formula C30H37N11O2 and a molecular weight of 583.70 g/mol. Its IUPAC name is tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate
• PubChem CID: 137161309
• Molecular Formula: C30H37N11O2
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.31
• IUPAC Name: tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate
• SMILES: Cc1[nH]nc2c1c(C1CCC(C(=O)OC(C)(C)C)CC1)nc1c(-c3ccc(-c4c(N)c(N)c(N)c(N)c4N)nc3)cnn12
• InChI: InChI=1S/C30H37N11O2/c1-13-19-26(14-5-7-15(8-6-14)29(42)43-30(2,3)4)38-27-17(12-37-41(27)28(19)40-39-13)16-9-10-18(36-11-16)20-21(31)23(33)25(35)24(34)22(20)32/h9-12,14-15H,5-8,31-35H2,1-4H3,(H,39,40)
• InChIKey: QDAXLINKQQMTSP-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 228.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate (CID 137161309) is tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate is Cc1[nH]nc2c1c(C1CCC(C(=O)OC(C)(C)C)CC1)nc1c(-c3ccc(-c4c(N)c(N)c(N)c(N)c4N)nc3)cnn12.

What is the InChIKey of tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate?

The InChIKey is QDAXLINKQQMTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N11O2/c1-13-19-26(14-5-7-15(8-6-14)29(42)43-30(2,3)4)38-27-17(12-37-41(27)28(19)40-39-13)16-9-10-18(36-11-16)20-21(31)23(33)25(35)24(34)22(20)32/h9-12,14-15H,5-8,31-35H2,1-4H3,(H,39,40).

What are the key properties of tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate?

tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate has a molecular weight of 583.70 g/mol, XLogP of 4.17, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-methyl-10-[6-(2,3,4,5,6-pentaaminophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 137161309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).