CID 158801537

C21H31BN2O5 — CID 158801537

IUPAC—
SMILESO=C(O)C1CCC(CNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)CC1.[B]C
InChIInChI=1S/C20H28N2O5.CH3B/c23-17-9-10-18(24)22(17)12-14-3-5-15(6-4-14)19(25)21-11-13-1-7-16(8-2-13)20(26)27;1-2/h9-10,13-16H,1-8,11-12H2,(H,21,25)(H,26,27);1H3
InChIKeyZLTKEWLNKDJYDU-UHFFFAOYSA-N
MW402.30 g/mol
LogP1.93
Rot. Bonds6

About CID 158801537

CID 158801537 (PubChem CID 158801537) has the molecular formula C21H31BN2O5 and a molecular weight of 402.30 g/mol.

Molecular Properties

Compound NameCID 158801537
PubChem CID158801537
Molecular FormulaC21H31BN2O5
Molecular Weight402.30 g/mol
Exact Mass402.23
IUPAC Name—
SMILESO=C(O)C1CCC(CNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)CC1.[B]C
InChIInChI=1S/C20H28N2O5.CH3B/c23-17-9-10-18(24)22(17)12-14-3-5-15(6-4-14)19(25)21-11-13-1-7-16(8-2-13)20(26)27;1-2/h9-10,13-16H,1-8,11-12H2,(H,21,25)(H,26,27);1H3
InChIKeyZLTKEWLNKDJYDU-UHFFFAOYSA-N
XLogP1.93
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;methane;propan-2-one
CID 143503525
N-(2,2-dimethylpropyl)-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide;ethane
CID 145240187
4-[(cyclopropanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 79525311
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 130219574
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carbohydrazide
CID 4200874
4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;4-(hydroxyamino)-4-oxobutanoic acid
CID 21195141
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(N'-methylcarbamimidoyl)cyclohexane-1-carboxamide
CID 89404221
N-cyclodecyl-4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
CID 138492356
(2,5-dioxopyrrol-1-yl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
CID 11652864
2,5-dioxopyrrolidine-1-sulfonic acid;4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 174788761
4-[(2,5-dioxopyrrol-1-yl)methyl]-N-(6-methoxyphosphanyloxyhexyl)cyclohexane-1-carboxamide
CID 177203804
2-amino-6-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]hexanoic acid
CID 175574435

Frequently Asked Questions

What is the IUPAC name of CID 158801537?
The IUPAC name of CID 158801537 (CID 158801537) is not available.
What is the SMILES notation for CID 158801537?
The canonical SMILES for CID 158801537 is O=C(O)C1CCC(CNC(=O)C2CCC(CN3C(=O)C=CC3=O)CC2)CC1.[B]C.
What is the InChIKey of CID 158801537?
The InChIKey is ZLTKEWLNKDJYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5.CH3B/c23-17-9-10-18(24)22(17)12-14-3-5-15(6-4-14)19(25)21-11-13-1-7-16(8-2-13)20(26)27;1-2/h9-10,13-16H,1-8,11-12H2,(H,21,25)(H,26,27);1H3.
What are the key properties of CID 158801537?
CID 158801537 has a molecular weight of 402.30 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158801537 is sourced from PubChem (CID 158801537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).