CID 70986612

C24H28BN4O3 — CID 70986612

IUPAC—
SMILESC[B]c1ccc(COc2cnn(CCc3ccc4c(c3)CN(CCO)CC4)c(=O)c2)nc1
InChIInChI=1S/C24H28BN4O3/c1-25-21-4-5-22(26-14-21)17-32-23-13-24(31)29(27-15-23)9-6-18-2-3-19-7-8-28(10-11-30)16-20(19)12-18/h2-5,12-15,30H,6-11,16-17H2,1H3
InChIKeyIMQRMHXSKABRGN-UHFFFAOYSA-N
MW431.33 g/mol
LogP1.19
Rot. Bonds9

About CID 70986612

CID 70986612 (PubChem CID 70986612) has the molecular formula C24H28BN4O3 and a molecular weight of 431.33 g/mol.

Molecular Properties

Compound NameCID 70986612
PubChem CID70986612
Molecular FormulaC24H28BN4O3
Molecular Weight431.33 g/mol
Exact Mass431.23
IUPAC Name—
SMILESC[B]c1ccc(COc2cnn(CCc3ccc4c(c3)CN(CCO)CC4)c(=O)c2)nc1
InChIInChI=1S/C24H28BN4O3/c1-25-21-4-5-22(26-14-21)17-32-23-13-24(31)29(27-15-23)9-6-18-2-3-19-7-8-28(10-11-30)16-20(19)12-18/h2-5,12-15,30H,6-11,16-17H2,1H3
InChIKeyIMQRMHXSKABRGN-UHFFFAOYSA-N
XLogP1.19
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-7-yl]ethyl]pyridazin-3-one
CID 68891642
5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethyl]pyridazin-3-one
CID 68891231
5-[(5-bromo-2-pyridinyl)methoxy]-2-[2-(2,3-dihydro-1H-isoindol-5-yl)ethyl]pyridazin-3-one
CID 68892396
5-[(5-fluoro-2-pyridinyl)methoxy]-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]pyridazin-3-one
CID 58042877
1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one
CID 91493308
methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407
7-[(5-methoxy-2-pyridinyl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride;hydrochloride
CID 162459106
2-[2-[4-(2-bromoethyl)phenyl]-2-oxoethyl]-5-[(5-chloro-2-pyridinyl)methoxy]pyridazin-3-one
CID 174573607
4-(pyridin-2-ylmethoxy)-1-[2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]pyridin-2-one
CID 58042699
2-[2-[4-(bromomethyl)-2-methylphenyl]-2-oxoethyl]-5-[(5-methoxy-2-pyridinyl)methoxy]pyridazin-3-one
CID 86695556
1-[2-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)ethyl]-4-hydroxypyridin-2-one
CID 58042685
2-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)ethanol
CID 105445307

Frequently Asked Questions

What is the IUPAC name of CID 70986612?
The IUPAC name of CID 70986612 (CID 70986612) is not available.
What is the SMILES notation for CID 70986612?
The canonical SMILES for CID 70986612 is C[B]c1ccc(COc2cnn(CCc3ccc4c(c3)CN(CCO)CC4)c(=O)c2)nc1.
What is the InChIKey of CID 70986612?
The InChIKey is IMQRMHXSKABRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BN4O3/c1-25-21-4-5-22(26-14-21)17-32-23-13-24(31)29(27-15-23)9-6-18-2-3-19-7-8-28(10-11-30)16-20(19)12-18/h2-5,12-15,30H,6-11,16-17H2,1H3.
What are the key properties of CID 70986612?
CID 70986612 has a molecular weight of 431.33 g/mol, XLogP of 1.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70986612 is sourced from PubChem (CID 70986612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).