CID 89246990

C22H29BN4O — CID 89246990

IUPAC—
SMILES[B]c1ccc(NC(=O)NCc2cccn2C)c(C(=C)N2C[C@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C22H29BN4O/c1-15-10-16(2)14-27(13-15)17(3)20-11-18(23)7-8-21(20)25-22(28)24-12-19-6-5-9-26(19)4/h5-9,11,15-16H,3,10,12-14H2,1-2,4H3,(H2,24,25,28)/t15-,16+
InChIKeyBEGKIBQKFGGVKH-IYBDPMFKSA-N
MW376.31 g/mol
LogP3.09
Rot. Bonds5

About CID 89246990

CID 89246990 (PubChem CID 89246990) has the molecular formula C22H29BN4O and a molecular weight of 376.31 g/mol.

Molecular Properties

Compound NameCID 89246990
PubChem CID89246990
Molecular FormulaC22H29BN4O
Molecular Weight376.31 g/mol
Exact Mass376.24
IUPAC Name—
SMILES[B]c1ccc(NC(=O)NCc2cccn2C)c(C(=C)N2C[C@H](C)C[C@H](C)C2)c1
InChIInChI=1S/C22H29BN4O/c1-15-10-16(2)14-27(13-15)17(3)20-11-18(23)7-8-21(20)25-22(28)24-12-19-6-5-9-26(19)4/h5-9,11,15-16H,3,10,12-14H2,1-2,4H3,(H2,24,25,28)/t15-,16+
InChIKeyBEGKIBQKFGGVKH-IYBDPMFKSA-N
XLogP3.09
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-bromo-2-[1-[(5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-1-methyl-1-(2-morpholin-4-yl-2-oxoethyl)urea
CID 143735211
cis-(1R,2S)-4-methyl-2-[(1-methylpyrrol-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114185871
1-(3-chlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea
CID 110473507
4-[2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]-4-methoxyanilino]-N,N-dimethylpent-4-enamide
CID 89247082
(2Z,4Z)-5-amino-N-[2-[4-chloro-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-2-oxoethyl]-2-(1-chloroethenyl)penta-2,4-dienamide
CID 89247091
1-methoxy-3-[(1-methylpyrrol-2-yl)methyl]urea
CID 130718702
4-[4-tert-butyl-2-[1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]-1-morpholin-4-ylpent-4-en-1-one
CID 89246976
N'-benzyl-N-[4-chloro-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]phenyl]-N'-methylbutanediamide
CID 89247221
methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 103713450
6-[1-[4-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethenyl]anilino]ethenyl]-1,3-diazinane-2,4-dione
CID 89246983
2-(ethylamino)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 106416598
1-amino-N-[(1-methylpyrrol-2-yl)methyl]cyclobutane-1-carboxamide
CID 106416698

Frequently Asked Questions

What is the IUPAC name of CID 89246990?
The IUPAC name of CID 89246990 (CID 89246990) is not available.
What is the SMILES notation for CID 89246990?
The canonical SMILES for CID 89246990 is [B]c1ccc(NC(=O)NCc2cccn2C)c(C(=C)N2C[C@H](C)C[C@H](C)C2)c1.
What is the InChIKey of CID 89246990?
The InChIKey is BEGKIBQKFGGVKH-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H29BN4O/c1-15-10-16(2)14-27(13-15)17(3)20-11-18(23)7-8-21(20)25-22(28)24-12-19-6-5-9-26(19)4/h5-9,11,15-16H,3,10,12-14H2,1-2,4H3,(H2,24,25,28)/t15-,16+.
What are the key properties of CID 89246990?
CID 89246990 has a molecular weight of 376.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89246990 is sourced from PubChem (CID 89246990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).