CID 169191001

C28H36BN3O7 — CID 169191001

IUPAC—
SMILESCc1ccc2c(c1)CN(C(C)CCC(=O)NC=O)C2=O.[B]c1c(O)c(O)c(O)c(CNC2CCCCC2)c1O
InChIInChI=1S/C15H18N2O3.C13H18BNO4/c1-10-3-5-13-12(7-10)8-17(15(13)20)11(2)4-6-14(19)16-9-18;14-9-10(16)8(11(17)13(19)12(9)18)6-15-7-4-2-1-3-5-7/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,16,18,19);7,15-19H,1-6H2
InChIKeyOFAOAEFQFWVBBF-UHFFFAOYSA-N
MW537.42 g/mol
LogP2.12
Rot. Bonds8

About CID 169191001

CID 169191001 (PubChem CID 169191001) has the molecular formula C28H36BN3O7 and a molecular weight of 537.42 g/mol.

Molecular Properties

Compound NameCID 169191001
PubChem CID169191001
Molecular FormulaC28H36BN3O7
Molecular Weight537.42 g/mol
Exact Mass537.26
IUPAC Name—
SMILESCc1ccc2c(c1)CN(C(C)CCC(=O)NC=O)C2=O.[B]c1c(O)c(O)c(O)c(CNC2CCCCC2)c1O
InChIInChI=1S/C15H18N2O3.C13H18BNO4/c1-10-3-5-13-12(7-10)8-17(15(13)20)11(2)4-6-14(19)16-9-18;14-9-10(16)8(11(17)13(19)12(9)18)6-15-7-4-2-1-3-5-7/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,16,18,19);7,15-19H,1-6H2
InChIKeyOFAOAEFQFWVBBF-UHFFFAOYSA-N
XLogP2.12
TPSA159.43 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.42
LogP ≤ 52.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 169190740
CID 169190740
3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide
CID 169190998
4-(6-butan-2-yl-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide
CID 177161201
cyclopentane;ethane;4-[[4-[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]-N-(1H-pyrazol-5-yl)benzamide
CID 170612425
4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 166921401
N-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide
CID 167257713
1-benzyl-3-(1-benzylpiperidin-4-yl)urea;[2-(5-formamido-5-oxopentan-2-yl)-1-oxo-3H-isoindol-5-yl] hypofluorite;prop-1-ene
CID 168961728
N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide
CID 170070661
4-(6-amino-3-oxo-1H-isoindol-2-yl)pentanamide
CID 22093158
3-[2-[2-[2-[[(Z)-2-amino-2-(4-aminophenyl)ethenyl]amino]ethoxy]ethoxy]ethoxy]propanamide;N-formyl-4-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 156883005
4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide
CID 156527999
ethane;N-[(1-methylcyclopropyl)methyl]cyclohexanamine;3-(6-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 169190823

Frequently Asked Questions

What is the IUPAC name of CID 169191001?
The IUPAC name of CID 169191001 (CID 169191001) is not available.
What is the SMILES notation for CID 169191001?
The canonical SMILES for CID 169191001 is Cc1ccc2c(c1)CN(C(C)CCC(=O)NC=O)C2=O.[B]c1c(O)c(O)c(O)c(CNC2CCCCC2)c1O.
What is the InChIKey of CID 169191001?
The InChIKey is OFAOAEFQFWVBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3.C13H18BNO4/c1-10-3-5-13-12(7-10)8-17(15(13)20)11(2)4-6-14(19)16-9-18;14-9-10(16)8(11(17)13(19)12(9)18)6-15-7-4-2-1-3-5-7/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,16,18,19);7,15-19H,1-6H2.
What are the key properties of CID 169191001?
CID 169191001 has a molecular weight of 537.42 g/mol, XLogP of 2.12, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169191001 is sourced from PubChem (CID 169191001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).