CID 89054149

C25H23BClN3O3 — CID 89054149

IUPAC—
SMILES[B]CCOc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3c2)cc1Cl
InChIInChI=1S/C25H23BClN3O3/c26-5-8-33-23-4-1-15(13-21(23)27)16-11-19-18-3-2-17(30-6-9-32-10-7-30)14-22(18)29-24(19)20(12-16)25(28)31/h1-4,11-14,29H,5-10H2,(H2,28,31)
InChIKeySGIAJJCMCCYUME-UHFFFAOYSA-N
MW459.74 g/mol
LogP4.54
Rot. Bonds6

About CID 89054149

CID 89054149 (PubChem CID 89054149) has the molecular formula C25H23BClN3O3 and a molecular weight of 459.74 g/mol.

Molecular Properties

Compound NameCID 89054149
PubChem CID89054149
Molecular FormulaC25H23BClN3O3
Molecular Weight459.74 g/mol
Exact Mass459.15
IUPAC Name—
SMILES[B]CCOc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3c2)cc1Cl
InChIInChI=1S/C25H23BClN3O3/c26-5-8-33-23-4-1-15(13-21(23)27)16-11-19-18-3-2-17(30-6-9-32-10-7-30)14-22(18)29-24(19)20(12-16)25(28)31/h1-4,11-14,29H,5-10H2,(H2,28,31)
InChIKeySGIAJJCMCCYUME-UHFFFAOYSA-N
XLogP4.54
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.74
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-7-(4-methylpiperazin-1-yl)-9H-carbazole-1-carboxamide
CID 66604336
4-[8-carbamoyl-6-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylic acid
CID 66605357
2-[3-chloro-4-[2-(1,4-oxazepan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604492
2-[3-chloro-4-[2-(1,1-dihydroxy-1,4-thiazinan-4-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604896
2-[3-chloro-4-[2-(4-morpholin-4-ylpiperidin-1-yl)ethoxy]phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604772
tert-butyl 4-[8-carbamoyl-6-[3-chloro-4-(trideuteriomethoxy)phenyl]-9H-carbazol-2-yl]piperazine-1-carboxylate
CID 87071283
methyl 4-[2-[4-(4-carbamoyl-7-morpholin-4-yl-5H-pyrido[3,2-b]indol-2-yl)-2-chlorophenoxy]ethyl]piperazine-1-carboxylate
CID 66614365
2-(3-chloro-4-piperidin-4-yloxyphenyl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604352
3-(3,5-dichloro-4-methoxyphenyl)-7-(morpholine-4-carbonyl)-9H-carbazole-1-carboxamide
CID 66605846
2-[3-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604515
2-(6-ethyl-3-pyridinyl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66604021
2-[3-chloro-4-(2-methoxyethoxy)phenyl]-7-morpholin-4-yl-5H-indeno[1,2-b]pyridine-4-carboxamide
CID 149115689

Frequently Asked Questions

What is the IUPAC name of CID 89054149?
The IUPAC name of CID 89054149 (CID 89054149) is not available.
What is the SMILES notation for CID 89054149?
The canonical SMILES for CID 89054149 is [B]CCOc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3c2)cc1Cl.
What is the InChIKey of CID 89054149?
The InChIKey is SGIAJJCMCCYUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BClN3O3/c26-5-8-33-23-4-1-15(13-21(23)27)16-11-19-18-3-2-17(30-6-9-32-10-7-30)14-22(18)29-24(19)20(12-16)25(28)31/h1-4,11-14,29H,5-10H2,(H2,28,31).
What are the key properties of CID 89054149?
CID 89054149 has a molecular weight of 459.74 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89054149 is sourced from PubChem (CID 89054149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).