CID 169190740

C27H40BN3O3 — CID 169190740

IUPAC—
SMILESCc1ccc2c(c1)CN(C(C)CCC(=O)NC=O)C2=O.[B]C1(NC2CCCCC2)CC(C)(C)C1
InChIInChI=1S/C15H18N2O3.C12H22BN/c1-10-3-5-13-12(7-10)8-17(15(13)20)11(2)4-6-14(19)16-9-18;1-11(2)8-12(13,9-11)14-10-6-4-3-5-7-10/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,16,18,19);10,14H,3-9H2,1-2H3
InChIKeyLQVZJPPNRRRUCB-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.99
Rot. Bonds7

About CID 169190740

CID 169190740 (PubChem CID 169190740) has the molecular formula C27H40BN3O3 and a molecular weight of 465.45 g/mol.

Molecular Properties

Compound NameCID 169190740
PubChem CID169190740
Molecular FormulaC27H40BN3O3
Molecular Weight465.45 g/mol
Exact Mass465.32
IUPAC Name—
SMILESCc1ccc2c(c1)CN(C(C)CCC(=O)NC=O)C2=O.[B]C1(NC2CCCCC2)CC(C)(C)C1
InChIInChI=1S/C15H18N2O3.C12H22BN/c1-10-3-5-13-12(7-10)8-17(15(13)20)11(2)4-6-14(19)16-9-18;1-11(2)8-12(13,9-11)14-10-6-4-3-5-7-10/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,16,18,19);10,14H,3-9H2,1-2H3
InChIKeyLQVZJPPNRRRUCB-UHFFFAOYSA-N
XLogP3.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 169190998
CID 169191001
CID 169191001
N-formyl-4-(4-methyl-3-oxo-1H-isoindol-2-yl)pentanamide
CID 154684406
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
N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide
CID 170070661
4-[5-[[2-(5-formamido-5-oxopentan-2-yl)-3-oxo-1H-isoindol-5-yl]amino]pentylamino]-N-(2,2,4,4-tetramethylcyclobutyl)benzamide
CID 162439156
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-[5-[6-(3-chloropiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]hex-1-en-2-yl]formamide
CID 167257713
4-(6-amino-3-oxo-1H-isoindol-2-yl)pentanamide
CID 22093158
4-[6-[(2-amino-6-iodo-1,3-diazinan-4-yl)amino]-3-oxo-1H-isoindol-2-yl]-N-ethenylpentanamide
CID 156527999
2-[6-[7-(cyclohexylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 166921166
4-[7-[[2-[(cyclopentylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 166921401

Frequently Asked Questions

What is the IUPAC name of CID 169190740?
The IUPAC name of CID 169190740 (CID 169190740) is not available.
What is the SMILES notation for CID 169190740?
The canonical SMILES for CID 169190740 is Cc1ccc2c(c1)CN(C(C)CCC(=O)NC=O)C2=O.[B]C1(NC2CCCCC2)CC(C)(C)C1.
What is the InChIKey of CID 169190740?
The InChIKey is LQVZJPPNRRRUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3.C12H22BN/c1-10-3-5-13-12(7-10)8-17(15(13)20)11(2)4-6-14(19)16-9-18;1-11(2)8-12(13,9-11)14-10-6-4-3-5-7-10/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,16,18,19);10,14H,3-9H2,1-2H3.
What are the key properties of CID 169190740?
CID 169190740 has a molecular weight of 465.45 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169190740 is sourced from PubChem (CID 169190740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).