(2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol

C22H28N2O4 — CID 142170196

IUPAC(2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol
SMILESCO.CO.[H]/N=C1\C[C@@H](C=O)N(C(=O)C2=CC=C(c3ccccc3C)C3CC23)C1
InChIInChI=1S/C20H20N2O2.2CH4O/c1-12-4-2-3-5-15(12)16-6-7-17(19-9-18(16)19)20(24)22-10-13(21)8-14(22)11-23;2*1-2/h2-7,11,14,18-19,21H,8-10H2,1H3;2*2H,1H3/b21-13+;;/t14-,18?,19?;;/m0../s1
InChIKeyFPMPRSRAQPIURR-OHHMOQNOSA-N
MW384.48 g/mol
LogP1.99
Rot. Bonds3

About (2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol

(2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol (PubChem CID 142170196) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol.

Molecular Properties

Compound Name(2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol
PubChem CID142170196
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol
SMILESCO.CO.[H]/N=C1\C[C@@H](C=O)N(C(=O)C2=CC=C(c3ccccc3C)C3CC23)C1
InChIInChI=1S/C20H20N2O2.2CH4O/c1-12-4-2-3-5-15(12)16-6-7-17(19-9-18(16)19)20(24)22-10-13(21)8-14(22)11-23;2*1-2/h2-7,11,14,18-19,21H,8-10H2,1H3;2*2H,1H3/b21-13+;;/t14-,18?,19?;;/m0../s1
InChIKeyFPMPRSRAQPIURR-OHHMOQNOSA-N
XLogP1.99
TPSA101.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 142170197
[(2S)-2-(hydroxymethyl)-4-iminopyrrolidin-1-yl]-[4-(2-methylphenyl)phenyl]methanone;methanol
CID 142847951
2-[[4-imino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]methyl]isoindole-1,3-dione
CID 89152466
(5S)-5-(hydroxymethyl)-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-3-one
CID 69040157
2-[2-(2,6-dimethylphenyl)phenyl]acetaldehyde
CID 87769884
(2S)-1-[4-(2-methylphenyl)benzoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 69457890
N-[[(1R,2R)-2-[3-methyl-2-(2-oxoethyl)phenyl]cyclopropyl]methyl]propanamide
CID 118912261
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
(3S)-2-(5,6-diphenylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbaldehyde
CID 170716090
(2,3-dimethylphenyl)-[3-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 123901612
2-[(2S)-4-methoxyimino-1-[4-(2-methylphenyl)benzoyl]pyrrolidin-2-yl]-N-methylacetamide
CID 139969842
[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-yl]-[2-(2-methylphenyl)phenyl]methanone
CID 86284378

Frequently Asked Questions

What is the IUPAC name of (2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol?
The IUPAC name of (2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol (CID 142170196) is (2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol.
What is the SMILES notation for (2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol?
The canonical SMILES for (2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol is CO.CO.[H]/N=C1\C[C@@H](C=O)N(C(=O)C2=CC=C(c3ccccc3C)C3CC23)C1.
What is the InChIKey of (2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol?
The InChIKey is FPMPRSRAQPIURR-OHHMOQNOSA-N. The full InChI is InChI=1S/C20H20N2O2.2CH4O/c1-12-4-2-3-5-15(12)16-6-7-17(19-9-18(16)19)20(24)22-10-13(21)8-14(22)11-23;2*1-2/h2-7,11,14,18-19,21H,8-10H2,1H3;2*2H,1H3/b21-13+;;/t14-,18?,19?;;/m0../s1.
What are the key properties of (2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol?
(2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol has a molecular weight of 384.48 g/mol, XLogP of 1.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-imino-1-[5-(2-methylphenyl)bicyclo[4.1.0]hepta-2,4-diene-2-carbonyl]pyrrolidine-2-carbaldehyde;methanol is sourced from PubChem (CID 142170196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).