4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid

C53H44N8O4 — CID 146389789

IUPAC4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)OCCc5cccc(-c6nc7n(c6-c6ccnc(-c8ccc(C(=O)O)cc8)c6)C6CCC7C6)n5)cc4)c2)C2CCC3C2)n1
InChIInChI=1S/C53H44N8O4/c1-30-4-2-6-42(56-30)46-48(60-40-18-16-37(26-40)50(60)58-46)35-20-23-55-45(28-35)32-10-14-34(15-11-32)53(64)65-25-22-39-5-3-7-43(57-39)47-49(61-41-19-17-38(27-41)51(61)59-47)36-21-24-54-44(29-36)31-8-12-33(13-9-31)52(62)63/h2-15,20-21,23-24,28-29,37-38,40-41H,16-19,22,25-27H2,1H3,(H,62,63)
InChIKeyLPVCDEPMAABJPR-UHFFFAOYSA-N
MW856.99 g/mol
LogP10.71
Rot. Bonds11

About 4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid

4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid (PubChem CID 146389789) has the molecular formula C53H44N8O4 and a molecular weight of 856.99 g/mol. Its IUPAC name is 4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid
PubChem CID146389789
Molecular FormulaC53H44N8O4
Molecular Weight856.99 g/mol
Exact Mass856.35
IUPAC Name4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid
SMILESCc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)OCCc5cccc(-c6nc7n(c6-c6ccnc(-c8ccc(C(=O)O)cc8)c6)C6CCC7C6)n5)cc4)c2)C2CCC3C2)n1
InChIInChI=1S/C53H44N8O4/c1-30-4-2-6-42(56-30)46-48(60-40-18-16-37(26-40)50(60)58-46)35-20-23-55-45(28-35)32-10-14-34(15-11-32)53(64)65-25-22-39-5-3-7-43(57-39)47-49(61-41-19-17-38(27-41)51(61)59-47)36-21-24-54-44(29-36)31-8-12-33(13-9-31)52(62)63/h2-15,20-21,23-24,28-29,37-38,40-41H,16-19,22,25-27H2,1H3,(H,62,63)
InChIKeyLPVCDEPMAABJPR-UHFFFAOYSA-N
XLogP10.71
TPSA150.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.99
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid?
The IUPAC name of 4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid (CID 146389789) is 4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid?
The canonical SMILES for 4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid is Cc1cccc(-c2nc3n(c2-c2ccnc(-c4ccc(C(=O)OCCc5cccc(-c6nc7n(c6-c6ccnc(-c8ccc(C(=O)O)cc8)c6)C6CCC7C6)n5)cc4)c2)C2CCC3C2)n1.
What is the InChIKey of 4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid?
The InChIKey is LPVCDEPMAABJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44N8O4/c1-30-4-2-6-42(56-30)46-48(60-40-18-16-37(26-40)50(60)58-46)35-20-23-55-45(28-35)32-10-14-34(15-11-32)53(64)65-25-22-39-5-3-7-43(57-39)47-49(61-41-19-17-38(27-41)51(61)59-47)36-21-24-54-44(29-36)31-8-12-33(13-9-31)52(62)63/h2-15,20-21,23-24,28-29,37-38,40-41H,16-19,22,25-27H2,1H3,(H,62,63).
What are the key properties of 4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid?
4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid has a molecular weight of 856.99 g/mol, XLogP of 10.71, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[6-[2-[4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoyl]oxyethyl]-2-pyridinyl]-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzoic acid is sourced from PubChem (CID 146389789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).