3-[[4-[[5-(1-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 158258029

IUPAC3-[[4-[[5-(1-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
SMILESCC1(c2ccnn2Cc2ccc(CC3NC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC3=O)cc2)CC1
InChIInChI=1S/C31H36N6O12/c1-31(7-8-31)22-6-9-35-37(22)14-20-4-2-19(3-5-20)10-21-30(45)49-17-25(40)34-12-28(43)47-15-23(38)32-11-27(42)46-16-24(39)33-13-29(44)48-18-26(41)36-21/h2-6,9,21H,7-8,10-18H2,1H3,(H,32,38)(H,33,39)(H,34,40)(H,36,41)
InChIKeyGHNGRAMTYFFSFV-UHFFFAOYSA-N
MW684.66 g/mol
LogP-2.45
Rot. Bonds5

About 3-[[4-[[5-(1-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-(1-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 158258029) has the molecular formula C31H36N6O12 and a molecular weight of 684.66 g/mol. Its IUPAC name is 3-[[4-[[5-(1-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-(1-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 CID158258029
Molecular FormulaC31H36N6O12
Molecular Weight684.66 g/mol
Exact Mass684.24
IUPAC Name3-[[4-[[5-(1-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
SMILESCC1(c2ccnn2Cc2ccc(CC3NC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC3=O)cc2)CC1
InChIInChI=1S/C31H36N6O12/c1-31(7-8-31)22-6-9-35-37(22)14-20-4-2-19(3-5-20)10-21-30(45)49-17-25(40)34-12-28(43)47-15-23(38)32-11-27(42)46-16-24(39)33-13-29(44)48-18-26(41)36-21/h2-6,9,21H,7-8,10-18H2,1H3,(H,32,38)(H,33,39)(H,34,40)(H,36,41)
InChIKeyGHNGRAMTYFFSFV-UHFFFAOYSA-N
XLogP-2.45
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 ≤ 5-2.45
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-(1-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-(1-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-(1-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 158258029) is 3-[[4-[[5-(1-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-(1-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-(1-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 CC1(c2ccnn2Cc2ccc(CC3NC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC(=O)CNC(=O)COC3=O)cc2)CC1.
What is the InChIKey of 3-[[4-[[5-(1-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 GHNGRAMTYFFSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O12/c1-31(7-8-31)22-6-9-35-37(22)14-20-4-2-19(3-5-20)10-21-30(45)49-17-25(40)34-12-28(43)47-15-23(38)32-11-27(42)46-16-24(39)33-13-29(44)48-18-26(41)36-21/h2-6,9,21H,7-8,10-18H2,1H3,(H,32,38)(H,33,39)(H,34,40)(H,36,41).
What are the key properties of 3-[[4-[[5-(1-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-(1-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 -2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-(1-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 158258029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).