CID 178186341

C20H21N2O4 — CID 178186341

IUPAC—
SMILESO=C(O)/[C]=C/C(=O)O.[2H]C([2H])([2H])N1Cc2c(N)cccc2C(c2ccccc2)C1
InChIInChI=1S/C16H18N2.C4H3O4/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18;5-3(6)1-2-4(7)8/h2-9,14H,10-11,17H2,1H3;1H,(H,5,6)(H,7,8)/i1D3;
InChIKeyXSGKDHXYWDPDSA-NIIDSAIPSA-N
MW356.42 g/mol
LogP2.36
Rot. Bonds4

About CID 178186341

CID 178186341 (PubChem CID 178186341) has the molecular formula C20H21N2O4 and a molecular weight of 356.42 g/mol.

Molecular Properties

Compound NameCID 178186341
PubChem CID178186341
Molecular FormulaC20H21N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name—
SMILESO=C(O)/[C]=C/C(=O)O.[2H]C([2H])([2H])N1Cc2c(N)cccc2C(c2ccccc2)C1
InChIInChI=1S/C16H18N2.C4H3O4/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18;5-3(6)1-2-4(7)8/h2-9,14H,10-11,17H2,1H3;1H,(H,5,6)(H,7,8)/i1D3;
InChIKeyXSGKDHXYWDPDSA-NIIDSAIPSA-N
XLogP2.36
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;4-phenyl-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 71751155
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CID 20531690
(4R)-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-ol
CID 71497499
2-methyl-8-nitro-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 14571110
N,2-dimethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-amine
CID 10037871
2-chloroethyl N-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)carbamate
CID 3029033
(Z)-but-2-enedioic acid;1-butyl-3-(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)urea
CID 24847489
3,4,5-trihydroxy-6-[(2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-8-yl)amino]oxane-2-carboxylic acid
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(Z)-but-2-enedioic acid;1,6-dimethyl-4-phenyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridine
CID 70547046
(Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine
CID 67923454
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
6-[(8-amino-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171114979

Frequently Asked Questions

What is the IUPAC name of CID 178186341?
The IUPAC name of CID 178186341 (CID 178186341) is not available.
What is the SMILES notation for CID 178186341?
The canonical SMILES for CID 178186341 is O=C(O)/[C]=C/C(=O)O.[2H]C([2H])([2H])N1Cc2c(N)cccc2C(c2ccccc2)C1.
What is the InChIKey of CID 178186341?
The InChIKey is XSGKDHXYWDPDSA-NIIDSAIPSA-N. The full InChI is InChI=1S/C16H18N2.C4H3O4/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18;5-3(6)1-2-4(7)8/h2-9,14H,10-11,17H2,1H3;1H,(H,5,6)(H,7,8)/i1D3;.
What are the key properties of CID 178186341?
CID 178186341 has a molecular weight of 356.42 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178186341 is sourced from PubChem (CID 178186341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).