CID 66648691

C20H25NNa2O6 — CID 66648691

IUPAC—
SMILESCC(C)/C(C(=O)O)=C(\Cc1ccc(C(=O)N2CCC(O)CC2)cc1)C(=O)O.[Na].[Na]
InChIInChI=1S/C20H25NO6.2Na/c1-12(2)17(20(26)27)16(19(24)25)11-13-3-5-14(6-4-13)18(23)21-9-7-15(22)8-10-21;;/h3-6,12,15,22H,7-11H2,1-2H3,(H,24,25)(H,26,27);;/b17-16-;;
InChIKeyGVPYRLYIWPOVIC-LSSNYKSTSA-N
MW421.40 g/mol
LogP1.19
Rot. Bonds6

About CID 66648691

CID 66648691 (PubChem CID 66648691) has the molecular formula C20H25NNa2O6 and a molecular weight of 421.40 g/mol.

Molecular Properties

Compound NameCID 66648691
PubChem CID66648691
Molecular FormulaC20H25NNa2O6
Molecular Weight421.40 g/mol
Exact Mass421.15
IUPAC Name—
SMILESCC(C)/C(C(=O)O)=C(\Cc1ccc(C(=O)N2CCC(O)CC2)cc1)C(=O)O.[Na].[Na]
InChIInChI=1S/C20H25NO6.2Na/c1-12(2)17(20(26)27)16(19(24)25)11-13-3-5-14(6-4-13)18(23)21-9-7-15(22)8-10-21;;/h3-6,12,15,22H,7-11H2,1-2H3,(H,24,25)(H,26,27);;/b17-16-;;
InChIKeyGVPYRLYIWPOVIC-LSSNYKSTSA-N
XLogP1.19
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[[4-(4-acetyloxypiperidine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate
CID 66648444
N-[[4-(4-hydroxypiperidine-1-carbonyl)phenyl]methyl]acetamide
CID 43393426
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 79029485
(3-ethyl-4-methoxyphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 82486019
(4-hydroxypiperidin-1-yl)-(6-propan-2-yloxy-3-pyridinyl)methanone
CID 110890106
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86977180
dimethyl (Z)-2-[[4-(piperazine-1-carbonyl)phenyl]methyl]-3-propan-2-ylbut-2-enedioate;hydrochloride
CID 66648946
[(4R)-4-hydroxyazepan-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 124757534
[4-(hydroxymethyl)phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261496
2-(4-hydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43393427
5-(4-hydroxypiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43414812
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 66262351

Frequently Asked Questions

What is the IUPAC name of CID 66648691?
The IUPAC name of CID 66648691 (CID 66648691) is not available.
What is the SMILES notation for CID 66648691?
The canonical SMILES for CID 66648691 is CC(C)/C(C(=O)O)=C(\Cc1ccc(C(=O)N2CCC(O)CC2)cc1)C(=O)O.[Na].[Na].
What is the InChIKey of CID 66648691?
The InChIKey is GVPYRLYIWPOVIC-LSSNYKSTSA-N. The full InChI is InChI=1S/C20H25NO6.2Na/c1-12(2)17(20(26)27)16(19(24)25)11-13-3-5-14(6-4-13)18(23)21-9-7-15(22)8-10-21;;/h3-6,12,15,22H,7-11H2,1-2H3,(H,24,25)(H,26,27);;/b17-16-;;.
What are the key properties of CID 66648691?
CID 66648691 has a molecular weight of 421.40 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66648691 is sourced from PubChem (CID 66648691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).