4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone

C49H70N4O8 — CID 146535707

IUPAC4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone
SMILESCC1CCC(N2C(=O)C3CC(CC4CC(C(=O)N(C5CCC(C)CC5)C4=O)C4C(=O)N(C5CCC(C)CC5)C(=O)C4C4CC(C3)C(=O)N(C3CCC(C)CC3)C4=O)C2=O)CC1
InChIInChI=1S/C49H70N4O8/c1-26-5-13-34(14-6-26)50-42(54)30-21-31(43(50)55)23-33-25-39(47(59)52(45(33)57)36-17-9-28(3)10-18-36)41-40(48(60)53(49(41)61)37-19-11-29(4)12-20-37)38-24-32(22-30)44(56)51(46(38)58)35-15-7-27(2)8-16-35/h26-41H,5-25H2,1-4H3
InChIKeyLVEVXVKURXKFHM-UHFFFAOYSA-N
MW843.12 g/mol
LogP6.67
Rot. Bonds4

About 4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone

4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone (PubChem CID 146535707) has the molecular formula C49H70N4O8 and a molecular weight of 843.12 g/mol. Its IUPAC name is 4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone.

Molecular Properties

Compound Name4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone
PubChem CID146535707
Molecular FormulaC49H70N4O8
Molecular Weight843.12 g/mol
Exact Mass842.52
IUPAC Name4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone
SMILESCC1CCC(N2C(=O)C3CC(CC4CC(C(=O)N(C5CCC(C)CC5)C4=O)C4C(=O)N(C5CCC(C)CC5)C(=O)C4C4CC(C3)C(=O)N(C3CCC(C)CC3)C4=O)C2=O)CC1
InChIInChI=1S/C49H70N4O8/c1-26-5-13-34(14-6-26)50-42(54)30-21-31(43(50)55)23-33-25-39(47(59)52(45(33)57)36-17-9-28(3)10-18-36)41-40(48(60)53(49(41)61)37-19-11-29(4)12-20-37)38-24-32(22-30)44(56)51(46(38)58)35-15-7-27(2)8-16-35/h26-41H,5-25H2,1-4H3
InChIKeyLVEVXVKURXKFHM-UHFFFAOYSA-N
XLogP6.67
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.12
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone?
The IUPAC name of 4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone (CID 146535707) is 4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone.
What is the SMILES notation for 4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone?
The canonical SMILES for 4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone is CC1CCC(N2C(=O)C3CC(CC4CC(C(=O)N(C5CCC(C)CC5)C4=O)C4C(=O)N(C5CCC(C)CC5)C(=O)C4C4CC(C3)C(=O)N(C3CCC(C)CC3)C4=O)C2=O)CC1.
What is the InChIKey of 4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone?
The InChIKey is LVEVXVKURXKFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H70N4O8/c1-26-5-13-34(14-6-26)50-42(54)30-21-31(43(50)55)23-33-25-39(47(59)52(45(33)57)36-17-9-28(3)10-18-36)41-40(48(60)53(49(41)61)37-19-11-29(4)12-20-37)38-24-32(22-30)44(56)51(46(38)58)35-15-7-27(2)8-16-35/h26-41H,5-25H2,1-4H3.
What are the key properties of 4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone?
4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone has a molecular weight of 843.12 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,15,21-tetrakis(4-methylcyclohexyl)-4,9,15,21-tetrazapentacyclo[17.3.1.17,11.113,17.02,6]pentacosane-3,5,8,10,14,16,20,22-octone is sourced from PubChem (CID 146535707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).