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

C27H30N6O12 — CID 158656496

IUPAC3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESO=C1COC(=O)CNC(=O)COC(=O)C(Cc2ccc(Cn3cccn3)cc2)NC(=O)COC(=O)CNC(=O)COC(=O)CN1
InChIInChI=1S/C27H30N6O12/c34-20-13-43-25(39)10-30-22(36)15-45-27(41)19(8-17-2-4-18(5-3-17)12-33-7-1-6-31-33)32-23(37)16-44-26(40)11-29-21(35)14-42-24(38)9-28-20/h1-7,19H,8-16H2,(H,28,34)(H,29,35)(H,30,36)(H,32,37)
InChIKeyICEXTCCSQVQENU-UHFFFAOYSA-N
MW630.57 g/mol
LogP-3.51
Rot. Bonds4

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

3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 158656496) has the molecular formula C27H30N6O12 and a molecular weight of 630.57 g/mol. Its IUPAC name is 3-[[4-(pyrazol-1-ylmethyl)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-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID158656496
Molecular FormulaC27H30N6O12
Molecular Weight630.57 g/mol
Exact Mass630.19
IUPAC Name3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESO=C1COC(=O)CNC(=O)COC(=O)C(Cc2ccc(Cn3cccn3)cc2)NC(=O)COC(=O)CNC(=O)COC(=O)CN1
InChIInChI=1S/C27H30N6O12/c34-20-13-43-25(39)10-30-22(36)15-45-27(41)19(8-17-2-4-18(5-3-17)12-33-7-1-6-31-33)32-23(37)16-44-26(40)11-29-21(35)14-42-24(38)9-28-20/h1-7,19H,8-16H2,(H,28,34)(H,29,35)(H,30,36)(H,32,37)
InChIKeyICEXTCCSQVQENU-UHFFFAOYSA-N
XLogP-3.51
TPSA239.42 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.57
LogP ≤ 5-3.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[[4-(pyrazol-1-ylmethyl)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-(pyrazol-1-ylmethyl)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-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 158656496) is 3-[[4-(pyrazol-1-ylmethyl)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-(pyrazol-1-ylmethyl)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-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is O=C1COC(=O)CNC(=O)COC(=O)C(Cc2ccc(Cn3cccn3)cc2)NC(=O)COC(=O)CNC(=O)COC(=O)CN1.
What is the InChIKey of 3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is ICEXTCCSQVQENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O12/c34-20-13-43-25(39)10-30-22(36)15-45-27(41)19(8-17-2-4-18(5-3-17)12-33-7-1-6-31-33)32-23(37)16-44-26(40)11-29-21(35)14-42-24(38)9-28-20/h1-7,19H,8-16H2,(H,28,34)(H,29,35)(H,30,36)(H,32,37).
What are the key properties of 3-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
3-[[4-(pyrazol-1-ylmethyl)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 630.57 g/mol, XLogP of -3.51, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(pyrazol-1-ylmethyl)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 158656496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).