CID 159063437

C34H46BClN5O6 — CID 159063437

IUPAC—
SMILESCCOC(=O)C(c1cnc2ccccc2c1)N(C)C.CCOC(=O)CN(C)C.CN(C)C(C(=O)O)c1cnc2ccccc2c1.Cl.[B]
InChIInChI=1S/C15H18N2O2.C13H14N2O2.C6H13NO2.B.ClH/c1-4-19-15(18)14(17(2)3)12-9-11-7-5-6-8-13(11)16-10-12;1-15(2)12(13(16)17)10-7-9-5-3-4-6-11(9)14-8-10;1-4-9-6(8)5-7(2)3;;/h5-10,14H,4H2,1-3H3;3-8,12H,1-2H3,(H,16,17);4-5H2,1-3H3;;1H
InChIKeyNEMSANZGUCCXEW-UHFFFAOYSA-N
MW667.04 g/mol
LogP4.47
Rot. Bonds10

About CID 159063437

CID 159063437 (PubChem CID 159063437) has the molecular formula C34H46BClN5O6 and a molecular weight of 667.04 g/mol.

Molecular Properties

Compound NameCID 159063437
PubChem CID159063437
Molecular FormulaC34H46BClN5O6
Molecular Weight667.04 g/mol
Exact Mass666.32
IUPAC Name—
SMILESCCOC(=O)C(c1cnc2ccccc2c1)N(C)C.CCOC(=O)CN(C)C.CN(C)C(C(=O)O)c1cnc2ccccc2c1.Cl.[B]
InChIInChI=1S/C15H18N2O2.C13H14N2O2.C6H13NO2.B.ClH/c1-4-19-15(18)14(17(2)3)12-9-11-7-5-6-8-13(11)16-10-12;1-15(2)12(13(16)17)10-7-9-5-3-4-6-11(9)14-8-10;1-4-9-6(8)5-7(2)3;;/h5-10,14H,4H2,1-3H3;3-8,12H,1-2H3,(H,16,17);4-5H2,1-3H3;;1H
InChIKeyNEMSANZGUCCXEW-UHFFFAOYSA-N
XLogP4.47
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.04
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Ethoxy-2-oxoethyl)-3-(quinolin-2-yl)quinolinium
CID 3773991
2-[2-(3-fluoro-3-methylbutyl)-3-pyridinyl]-2-[(3R)-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butoxy]pyrrolidin-1-yl]acetic acid
CID 161444049
Sodium;ethyl 2-[3-(trifluoromethyl)quinolin-6-yl]acetate;2-[3-(trifluoromethyl)quinolin-6-yl]acetic acid;hydroxide
CID 162203997
Ethyl 4-benzyl-1-(quinolin-4-ylmethyl)piperidine-4-carboxylate
CID 60159989
Ethyl 2-(4-phenylquinolin-8-yl)acetate
CID 176430008
1-[(3-Fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3299711
1-[(2-Fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3468256
1-[(2,4-Difluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
CID 3600665
1-[(4-Fluorophenyl)-quinolin-3-ylmethyl]piperidine-2-carboxylic acid
CID 4021317
2-(6-Fluoro-2-methyl-4-morpholin-4-ylquinolin-3-yl)acetic acid
CID 110434147
(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(5-phenyl-2-pyridinyl)methyl]butanoic acid
CID 159091987
(2R)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(4-phenyl-2-pyridinyl)methyl]butanoic acid
CID 160237013

Frequently Asked Questions

What is the IUPAC name of CID 159063437?
The IUPAC name of CID 159063437 (CID 159063437) is not available.
What is the SMILES notation for CID 159063437?
The canonical SMILES for CID 159063437 is CCOC(=O)C(c1cnc2ccccc2c1)N(C)C.CCOC(=O)CN(C)C.CN(C)C(C(=O)O)c1cnc2ccccc2c1.Cl.[B].
What is the InChIKey of CID 159063437?
The InChIKey is NEMSANZGUCCXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2.C13H14N2O2.C6H13NO2.B.ClH/c1-4-19-15(18)14(17(2)3)12-9-11-7-5-6-8-13(11)16-10-12;1-15(2)12(13(16)17)10-7-9-5-3-4-6-11(9)14-8-10;1-4-9-6(8)5-7(2)3;;/h5-10,14H,4H2,1-3H3;3-8,12H,1-2H3,(H,16,17);4-5H2,1-3H3;;1H.
What are the key properties of CID 159063437?
CID 159063437 has a molecular weight of 667.04 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159063437 is sourced from PubChem (CID 159063437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).