CID 59510499

C21H28BClN4O4 — CID 59510499

IUPAC—
SMILES[B]C(=O)N1CCC(CN2CCO[C@@H](CNC(=O)c3cc(Cl)c(N)c4c3OCC4)C2)CC1
InChIInChI=1S/C21H28BClN4O4/c22-21(29)27-4-1-13(2-5-27)11-26-6-8-30-14(12-26)10-25-20(28)16-9-17(23)18(24)15-3-7-31-19(15)16/h9,13-14H,1-8,10-12,24H2,(H,25,28)/t14-/m0/s1
InChIKeyLLCYSXCROIVQSI-AWEZNQCLSA-N
MW446.74 g/mol
LogP1.29
Rot. Bonds5

About CID 59510499

CID 59510499 (PubChem CID 59510499) has the molecular formula C21H28BClN4O4 and a molecular weight of 446.74 g/mol.

Molecular Properties

Compound NameCID 59510499
PubChem CID59510499
Molecular FormulaC21H28BClN4O4
Molecular Weight446.74 g/mol
Exact Mass446.19
IUPAC Name—
SMILES[B]C(=O)N1CCC(CN2CCO[C@@H](CNC(=O)c3cc(Cl)c(N)c4c3OCC4)C2)CC1
InChIInChI=1S/C21H28BClN4O4/c22-21(29)27-4-1-13(2-5-27)11-26-6-8-30-14(12-26)10-25-20(28)16-9-17(23)18(24)15-3-7-31-19(15)16/h9,13-14H,1-8,10-12,24H2,(H,25,28)/t14-/m0/s1
InChIKeyLLCYSXCROIVQSI-AWEZNQCLSA-N
XLogP1.29
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.74
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[(2S)-2-[[(4-amino-5-chloro-2,3-dihydro-1-benzofuran-7-carbonyl)amino]methyl]morpholin-4-yl]methyl]piperidin-1-yl]acetic acid
CID 141247867
CID 59510467
CID 59510467
5-amino-6-chloro-N-[[1-(oxolan-2-ylmethyl)piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 67365957
5-amino-6-chloro-N-[[1-[[(2S)-oxolan-2-yl]methyl]piperidin-4-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 53357053
4-amino-5-chloro-N-[[3-(cyclobutylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide;oxalic acid
CID 122455062
4-amino-5-chloro-N-[[1-(3,3-dimethoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 70303119
4-amino-5-chloro-N-[[4-[[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]morpholin-2-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 67055727
4-amino-5-chloro-N-[[(3S,4S)-3-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 66706426
5-amino-6-chloro-N-[[(5S)-3-[[(3R)-oxolan-3-yl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-3,4-dihydro-2H-chromene-8-carboxamide
CID 122455059
4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
CID 67055744
4-amino-5-chloro-N-(2-piperidin-1-ylethyl)-2,3-dihydro-1-benzofuran-7-carboxamide;hydrochloride
CID 70065587
5-amino-N-[(1-butyl-3-hydroxypiperidin-4-yl)methyl]-6-chloro-3,4-dihydro-2H-chromene-8-carboxamide
CID 18007866

Frequently Asked Questions

What is the IUPAC name of CID 59510499?
The IUPAC name of CID 59510499 (CID 59510499) is not available.
What is the SMILES notation for CID 59510499?
The canonical SMILES for CID 59510499 is [B]C(=O)N1CCC(CN2CCO[C@@H](CNC(=O)c3cc(Cl)c(N)c4c3OCC4)C2)CC1.
What is the InChIKey of CID 59510499?
The InChIKey is LLCYSXCROIVQSI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28BClN4O4/c22-21(29)27-4-1-13(2-5-27)11-26-6-8-30-14(12-26)10-25-20(28)16-9-17(23)18(24)15-3-7-31-19(15)16/h9,13-14H,1-8,10-12,24H2,(H,25,28)/t14-/m0/s1.
What are the key properties of CID 59510499?
CID 59510499 has a molecular weight of 446.74 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59510499 is sourced from PubChem (CID 59510499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).