CID 161313460

C24H25BN4O5 — CID 161313460

IUPAC—
SMILES[2H]C([B])OC(=O)CC(=O)OCN1CCC[C@@H](c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
InChIInChI=1S/C24H25BN4O5/c25-14-33-21(30)11-22(31)34-15-28-10-2-4-17(12-28)16-6-8-19(9-7-16)29-13-18-3-1-5-20(24(26)32)23(18)27-29/h1,3,5-9,13,17H,2,4,10-12,14-15H2,(H2,26,32)/t17-/m1/s1/i14D/t14?,17-
InChIKeyWCHQLLZDNLBXJW-JUFZVQPUSA-N
MW461.31 g/mol
LogP1.86
Rot. Bonds8

About CID 161313460

CID 161313460 (PubChem CID 161313460) has the molecular formula C24H25BN4O5 and a molecular weight of 461.31 g/mol.

Molecular Properties

Compound NameCID 161313460
PubChem CID161313460
Molecular FormulaC24H25BN4O5
Molecular Weight461.31 g/mol
Exact Mass461.20
IUPAC Name—
SMILES[2H]C([B])OC(=O)CC(=O)OCN1CCC[C@@H](c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1
InChIInChI=1S/C24H25BN4O5/c25-14-33-21(30)11-22(31)34-15-28-10-2-4-17(12-28)16-6-8-19(9-7-16)29-13-18-3-1-5-20(24(26)32)23(18)27-29/h1,3,5-9,13,17H,2,4,10-12,14-15H2,(H2,26,32)/t17-/m1/s1/i14D/t14?,17-
InChIKeyWCHQLLZDNLBXJW-JUFZVQPUSA-N
XLogP1.86
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3S)-1-iodopiperidin-3-yl]phenyl]indazole-7-carboxamide
CID 166999995
2-(4-cyclohexylphenyl)indazole-7-carboxamide
CID 129198392
2-aminoacetic acid;(3S)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylic acid
CID 170171391
tert-butyl (3R)-3-[4-(7-carbamoylindazol-2-yl)phenyl]piperidine-1-carboxylate
CID 163488328
2-[4-(2,2-dideuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588339
2-[4-(2-deuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588459
ethane;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 176571066
2-[4-(5,5-dideuteriopiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 154588348
2-[4-(1-icosa-5,8,11,14,17-pentaenoylpiperidin-3-yl)phenyl]indazole-7-carboxamide
CID 123137800
2-[4-[(3S)-1-[[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 168872195
2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide;3,3,3-trifluoropropanoic acid
CID 118451760
2-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidin-3-yl]phenyl]indazole-7-carboxamide
CID 164717184

Frequently Asked Questions

What is the IUPAC name of CID 161313460?
The IUPAC name of CID 161313460 (CID 161313460) is not available.
What is the SMILES notation for CID 161313460?
The canonical SMILES for CID 161313460 is [2H]C([B])OC(=O)CC(=O)OCN1CCC[C@@H](c2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)C1.
What is the InChIKey of CID 161313460?
The InChIKey is WCHQLLZDNLBXJW-JUFZVQPUSA-N. The full InChI is InChI=1S/C24H25BN4O5/c25-14-33-21(30)11-22(31)34-15-28-10-2-4-17(12-28)16-6-8-19(9-7-16)29-13-18-3-1-5-20(24(26)32)23(18)27-29/h1,3,5-9,13,17H,2,4,10-12,14-15H2,(H2,26,32)/t17-/m1/s1/i14D/t14?,17-.
What are the key properties of CID 161313460?
CID 161313460 has a molecular weight of 461.31 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161313460 is sourced from PubChem (CID 161313460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).