3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C31H36N6O12 — CID 157278961

IUPAC3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC1CC1c1ccnn1Cc1ccc(CC2NC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC2=O)cc1
InChIInChI=1S/C31H36N6O12/c1-18-8-21(18)23-6-7-35-37(23)13-20-4-2-19(3-5-20)9-22-31(45)49-16-26(40)34-11-29(43)47-14-24(38)32-10-28(42)46-15-25(39)33-12-30(44)48-17-27(41)36-22/h2-7,18,21-22H,8-17H2,1H3,(H,32,38)(H,33,39)(H,34,40)(H,36,41)
InChIKeyAZKYRPDAYGTUPI-UHFFFAOYSA-N
MW684.66 g/mol
LogP-2.38
Rot. Bonds5

About 3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 157278961) has the molecular formula C31H36N6O12 and a molecular weight of 684.66 g/mol. Its IUPAC name is 3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

Compound Name3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID157278961
Molecular FormulaC31H36N6O12
Molecular Weight684.66 g/mol
Exact Mass684.24
IUPAC Name3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC1CC1c1ccnn1Cc1ccc(CC2NC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC2=O)cc1
InChIInChI=1S/C31H36N6O12/c1-18-8-21(18)23-6-7-35-37(23)13-20-4-2-19(3-5-20)9-22-31(45)49-16-26(40)34-11-29(43)47-14-24(38)32-10-28(42)46-15-25(39)33-12-30(44)48-17-27(41)36-22/h2-7,18,21-22H,8-17H2,1H3,(H,32,38)(H,33,39)(H,34,40)(H,36,41)
InChIKeyAZKYRPDAYGTUPI-UHFFFAOYSA-N
XLogP-2.38
TPSA239.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.66
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The IUPAC name of 3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 157278961) is 3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.
What is the SMILES notation for 3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The canonical SMILES for 3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC1CC1c1ccnn1Cc1ccc(CC2NC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC2=O)cc1.
What is the InChIKey of 3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is AZKYRPDAYGTUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O12/c1-18-8-21(18)23-6-7-35-37(23)13-20-4-2-19(3-5-20)9-22-31(45)49-16-26(40)34-11-29(43)47-14-24(38)32-10-28(42)46-15-25(39)33-12-30(44)48-17-27(41)36-22/h2-7,18,21-22H,8-17H2,1H3,(H,32,38)(H,33,39)(H,34,40)(H,36,41).
What are the key properties of 3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 684.66 g/mol, XLogP of -2.38, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-(2-methylcyclopropyl)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 157278961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).