CID 174094412

C29H25BCl2N8O5 — CID 174094412

IUPAC—
SMILES[B]C(O)(O)N=Cc1cc(NC(=O)C(Cc2ccccc2)N2CC(=O)N(c3cc(Cl)ccc3-n3cc(Cl)nn3)CC2=O)ccc1N
InChIInChI=1S/C29H25BCl2N8O5/c30-29(44,45)34-13-18-11-20(7-8-21(18)33)35-28(43)24(10-17-4-2-1-3-5-17)39-16-26(41)38(15-27(39)42)23-12-19(31)6-9-22(23)40-14-25(32)36-37-40/h1-9,11-14,24,44-45H,10,15-16,33H2,(H,35,43)
InChIKeyRXCGPNLBKIHBEO-UHFFFAOYSA-N
MW647.29 g/mol
LogP1.76
Rot. Bonds9

About CID 174094412

CID 174094412 (PubChem CID 174094412) has the molecular formula C29H25BCl2N8O5 and a molecular weight of 647.29 g/mol.

Molecular Properties

Compound NameCID 174094412
PubChem CID174094412
Molecular FormulaC29H25BCl2N8O5
Molecular Weight647.29 g/mol
Exact Mass646.14
IUPAC Name—
SMILES[B]C(O)(O)N=Cc1cc(NC(=O)C(Cc2ccccc2)N2CC(=O)N(c3cc(Cl)ccc3-n3cc(Cl)nn3)CC2=O)ccc1N
InChIInChI=1S/C29H25BCl2N8O5/c30-29(44,45)34-13-18-11-20(7-8-21(18)33)35-28(43)24(10-17-4-2-1-3-5-17)39-16-26(41)38(15-27(39)42)23-12-19(31)6-9-22(23)40-14-25(32)36-37-40/h1-9,11-14,24,44-45H,10,15-16,33H2,(H,35,43)
InChIKeyRXCGPNLBKIHBEO-UHFFFAOYSA-N
XLogP1.76
TPSA179.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.29
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174094412?
The IUPAC name of CID 174094412 (CID 174094412) is not available.
What is the SMILES notation for CID 174094412?
The canonical SMILES for CID 174094412 is [B]C(O)(O)N=Cc1cc(NC(=O)C(Cc2ccccc2)N2CC(=O)N(c3cc(Cl)ccc3-n3cc(Cl)nn3)CC2=O)ccc1N.
What is the InChIKey of CID 174094412?
The InChIKey is RXCGPNLBKIHBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BCl2N8O5/c30-29(44,45)34-13-18-11-20(7-8-21(18)33)35-28(43)24(10-17-4-2-1-3-5-17)39-16-26(41)38(15-27(39)42)23-12-19(31)6-9-22(23)40-14-25(32)36-37-40/h1-9,11-14,24,44-45H,10,15-16,33H2,(H,35,43).
What are the key properties of CID 174094412?
CID 174094412 has a molecular weight of 647.29 g/mol, XLogP of 1.76, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174094412 is sourced from PubChem (CID 174094412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).