2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid

C54H69N3O4 — CID 123730174

IUPAC2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid
SMILESCCCCCCn1c2cc(N(C3=CCC(C(C)(C)CC(C)(C)C)C=C3)c3ccc(C(C)(C)CC(C)(C)C)cc3)ccc2c2c3cccc4c3c(cc21)C(=O)N(CC(=O)O)C4O
InChIInChI=1S/C54H69N3O4/c1-12-13-14-15-29-55-44-30-39(27-28-40(44)48-41-17-16-18-42-47(41)43(31-45(48)55)50(61)56(49(42)60)32-46(58)59)57(37-23-19-35(20-24-37)53(8,9)33-51(2,3)4)38-25-21-36(22-26-38)54(10,11)34-52(5,6)7/h16-21,23-28,30-31,36,49,60H,12-15,22,29,32-34H2,1-11H3,(H,58,59)
InChIKeyWTMLETBPDIHOAA-UHFFFAOYSA-N
MW824.16 g/mol
LogP13.83
Rot. Bonds14

About 2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid

2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid (PubChem CID 123730174) has the molecular formula C54H69N3O4 and a molecular weight of 824.16 g/mol. Its IUPAC name is 2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid.

Molecular Properties

Compound Name2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid
PubChem CID123730174
Molecular FormulaC54H69N3O4
Molecular Weight824.16 g/mol
Exact Mass823.53
IUPAC Name2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid
SMILESCCCCCCn1c2cc(N(C3=CCC(C(C)(C)CC(C)(C)C)C=C3)c3ccc(C(C)(C)CC(C)(C)C)cc3)ccc2c2c3cccc4c3c(cc21)C(=O)N(CC(=O)O)C4O
InChIInChI=1S/C54H69N3O4/c1-12-13-14-15-29-55-44-30-39(27-28-40(44)48-41-17-16-18-42-47(41)43(31-45(48)55)50(61)56(49(42)60)32-46(58)59)57(37-23-19-35(20-24-37)53(8,9)33-51(2,3)4)38-25-21-36(22-26-38)54(10,11)34-52(5,6)7/h16-21,23-28,30-31,36,49,60H,12-15,22,29,32-34H2,1-11H3,(H,58,59)
InChIKeyWTMLETBPDIHOAA-UHFFFAOYSA-N
XLogP13.83
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.16
LogP ≤ 513.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid?
The IUPAC name of 2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid (CID 123730174) is 2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid.
What is the SMILES notation for 2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid?
The canonical SMILES for 2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid is CCCCCCn1c2cc(N(C3=CCC(C(C)(C)CC(C)(C)C)C=C3)c3ccc(C(C)(C)CC(C)(C)C)cc3)ccc2c2c3cccc4c3c(cc21)C(=O)N(CC(=O)O)C4O.
What is the InChIKey of 2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid?
The InChIKey is WTMLETBPDIHOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H69N3O4/c1-12-13-14-15-29-55-44-30-39(27-28-40(44)48-41-17-16-18-42-47(41)43(31-45(48)55)50(61)56(49(42)60)32-46(58)59)57(37-23-19-35(20-24-37)53(8,9)33-51(2,3)4)38-25-21-36(22-26-38)54(10,11)34-52(5,6)7/h16-21,23-28,30-31,36,49,60H,12-15,22,29,32-34H2,1-11H3,(H,58,59).
What are the key properties of 2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid?
2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid has a molecular weight of 824.16 g/mol, XLogP of 13.83, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-hexyl-15-hydroxy-13-oxo-6-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,5-dien-1-yl]anilino]-9,14-diazapentacyclo[10.7.1.02,10.03,8.016,20]icosa-1(20),2(10),3(8),4,6,11,16,18-octaen-14-yl]acetic acid is sourced from PubChem (CID 123730174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).