CID 123914478

C18H23BN2O3 — CID 123914478

IUPAC—
SMILES[B]CCCC1CN(C(=O)C2Cc3ccccc3CN2)CC1C(=O)O
InChIInChI=1S/C18H23BN2O3/c19-7-3-6-14-10-21(11-15(14)18(23)24)17(22)16-8-12-4-1-2-5-13(12)9-20-16/h1-2,4-5,14-16,20H,3,6-11H2,(H,23,24)
InChIKeyBUKZIANPNQSKOG-UHFFFAOYSA-N
MW326.20 g/mol
LogP1.23
Rot. Bonds5

About CID 123914478

CID 123914478 (PubChem CID 123914478) has the molecular formula C18H23BN2O3 and a molecular weight of 326.20 g/mol.

Molecular Properties

Compound NameCID 123914478
PubChem CID123914478
Molecular FormulaC18H23BN2O3
Molecular Weight326.20 g/mol
Exact Mass326.18
IUPAC Name—
SMILES[B]CCCC1CN(C(=O)C2Cc3ccccc3CN2)CC1C(=O)O
InChIInChI=1S/C18H23BN2O3/c19-7-3-6-14-10-21(11-15(14)18(23)24)17(22)16-8-12-4-1-2-5-13(12)9-20-16/h1-2,4-5,14-16,20H,3,6-11H2,(H,23,24)
InChIKeyBUKZIANPNQSKOG-UHFFFAOYSA-N
XLogP1.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 51.23
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

4-methyl-1-(1,2,3,4-tetrahydroisoquinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
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CID 107220658
[3-(hydroxymethyl)azetidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220385
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CID 104958576
[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-(3,4,5-trimethylpiperazin-1-yl)methanone
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3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 81422561
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
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(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
azane;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of CID 123914478?
The IUPAC name of CID 123914478 (CID 123914478) is not available.
What is the SMILES notation for CID 123914478?
The canonical SMILES for CID 123914478 is [B]CCCC1CN(C(=O)C2Cc3ccccc3CN2)CC1C(=O)O.
What is the InChIKey of CID 123914478?
The InChIKey is BUKZIANPNQSKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O3/c19-7-3-6-14-10-21(11-15(14)18(23)24)17(22)16-8-12-4-1-2-5-13(12)9-20-16/h1-2,4-5,14-16,20H,3,6-11H2,(H,23,24).
What are the key properties of CID 123914478?
CID 123914478 has a molecular weight of 326.20 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123914478 is sourced from PubChem (CID 123914478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).