CID 174037062

C31H39B3N8O7 — CID 174037062

IUPAC—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc([C@H](NC(=O)OC(C)(C)C)[C@H](C)OC(C)(C)C)no2)c1OC
InChIInChI=1S/C31H39B3N8O7/c1-15(47-29(2,3)4)21(37-28(45)48-30(5,6)7)24-38-27(49-42-24)17-10-9-11-18(23(17)46-8)35-19-14-20(36-25(43)16-12-13-16)40-41-22(19)26(44)39-31(32,33)34/h9-11,14-16,21H,12-13H2,1-8H3,(H,37,45)(H,39,44)(H2,35,36,40,43)/t15-,21+/m0/s1
InChIKeyMZMLOFSTGBIJDT-YCRPNKLZSA-N
MW668.14 g/mol
LogP3.24
Rot. Bonds12

About CID 174037062

CID 174037062 (PubChem CID 174037062) has the molecular formula C31H39B3N8O7 and a molecular weight of 668.14 g/mol.

Molecular Properties

Compound NameCID 174037062
PubChem CID174037062
Molecular FormulaC31H39B3N8O7
Molecular Weight668.14 g/mol
Exact Mass668.32
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc([C@H](NC(=O)OC(C)(C)C)[C@H](C)OC(C)(C)C)no2)c1OC
InChIInChI=1S/C31H39B3N8O7/c1-15(47-29(2,3)4)21(37-28(45)48-30(5,6)7)24-38-27(49-42-24)17-10-9-11-18(23(17)46-8)35-19-14-20(36-25(43)16-12-13-16)40-41-22(19)26(44)39-31(32,33)34/h9-11,14-16,21H,12-13H2,1-8H3,(H,37,45)(H,39,44)(H2,35,36,40,43)/t15-,21+/m0/s1
InChIKeyMZMLOFSTGBIJDT-YCRPNKLZSA-N
XLogP3.24
TPSA191.72 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.14
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

CID 174037066
CID 174037066
CID 174037185
CID 174037185
CID 174036964
CID 174036964
CID 174037330
CID 174037330
CID 174036876
CID 174036876
CID 174037190
CID 174037190
CID 174037207
CID 174037207
CID 174037303
CID 174037303
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-[3-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-5-yl]anilino]pyridazine-3-carboxamide
CID 166585048
CID 174036894
CID 174036894
CID 174037209
CID 174037209
CID 174037304
CID 174037304

Frequently Asked Questions

What is the IUPAC name of CID 174037062?
The IUPAC name of CID 174037062 (CID 174037062) is not available.
What is the SMILES notation for CID 174037062?
The canonical SMILES for CID 174037062 is [B]C([B])([B])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2nc([C@H](NC(=O)OC(C)(C)C)[C@H](C)OC(C)(C)C)no2)c1OC.
What is the InChIKey of CID 174037062?
The InChIKey is MZMLOFSTGBIJDT-YCRPNKLZSA-N. The full InChI is InChI=1S/C31H39B3N8O7/c1-15(47-29(2,3)4)21(37-28(45)48-30(5,6)7)24-38-27(49-42-24)17-10-9-11-18(23(17)46-8)35-19-14-20(36-25(43)16-12-13-16)40-41-22(19)26(44)39-31(32,33)34/h9-11,14-16,21H,12-13H2,1-8H3,(H,37,45)(H,39,44)(H2,35,36,40,43)/t15-,21+/m0/s1.
What are the key properties of CID 174037062?
CID 174037062 has a molecular weight of 668.14 g/mol, XLogP of 3.24, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174037062 is sourced from PubChem (CID 174037062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).