methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate

C24H32BN4O9- — CID 122375592

IUPACmethyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate
SMILESCOC(=O)CCC12CN3CC4(CCC(=O)OC)N1O[B-]1(c5ccccc5)ON2C(CCC(=O)OC)(C3)N4O1
InChIInChI=1S/C24H32BN4O9/c1-33-19(30)9-12-22-15-26-16-23(13-10-20(31)34-2)27(22)36-25(18-7-5-4-6-8-18)37-28(22)24(17-26,29(23)38-25)14-11-21(32)35-3/h4-8H,9-17H2,1-3H3/q-1
InChIKeyRCABUAIXURTIQN-UHFFFAOYSA-N
MW531.35 g/mol
LogP-0.15
Rot. Bonds10

About methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate

methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate (PubChem CID 122375592) has the molecular formula C24H32BN4O9- and a molecular weight of 531.35 g/mol. Its IUPAC name is methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate
PubChem CID122375592
Molecular FormulaC24H32BN4O9-
Molecular Weight531.35 g/mol
Exact Mass531.23
IUPAC Namemethyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate
SMILESCOC(=O)CCC12CN3CC4(CCC(=O)OC)N1O[B-]1(c5ccccc5)ON2C(CCC(=O)OC)(C3)N4O1
InChIInChI=1S/C24H32BN4O9/c1-33-19(30)9-12-22-15-26-16-23(13-10-20(31)34-2)27(22)36-25(18-7-5-4-6-8-18)37-28(22)24(17-26,29(23)38-25)14-11-21(32)35-3/h4-8H,9-17H2,1-3H3/q-1
InChIKeyRCABUAIXURTIQN-UHFFFAOYSA-N
XLogP-0.15
TPSA119.55 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.35
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate?
The IUPAC name of methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate (CID 122375592) is methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate?
The canonical SMILES for methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate is COC(=O)CCC12CN3CC4(CCC(=O)OC)N1O[B-]1(c5ccccc5)ON2C(CCC(=O)OC)(C3)N4O1.
What is the InChIKey of methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate?
The InChIKey is RCABUAIXURTIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BN4O9/c1-33-19(30)9-12-22-15-26-16-23(13-10-20(31)34-2)27(22)36-25(18-7-5-4-6-8-18)37-28(22)24(17-26,29(23)38-25)14-11-21(32)35-3/h4-8H,9-17H2,1-3H3/q-1.
What are the key properties of methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate?
methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate has a molecular weight of 531.35 g/mol, XLogP of -0.15, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6,12-bis(3-methoxy-3-oxopropyl)-9-phenyl-8,10,13-trioxa-1,4,7,11-tetraza-9-boranuidapentacyclo[7.3.1.14,12.02,7.06,11]tetradecan-2-yl]propanoate is sourced from PubChem (CID 122375592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).