3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one

C26H30N4O3 — CID 59387307

IUPAC3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one
SMILES[H]/N=C1\CC(c2ccccc2)(C2CC2)C(=O)N1Cc1cncc(C(=O)N2CCC[C@@H]2COC)c1
InChIInChI=1S/C26H30N4O3/c1-33-17-22-8-5-11-29(22)24(31)19-12-18(14-28-15-19)16-30-23(27)13-26(25(30)32,21-9-10-21)20-6-3-2-4-7-20/h2-4,6-7,12,14-15,21-22,27H,5,8-11,13,16-17H2,1H3/b27-23+/t22-,26?/m1/s1
InChIKeyBFANTDRPYYGYLS-WLNKJXBBSA-N
MW446.55 g/mol
LogP3.39
Rot. Bonds7

About 3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one

3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one (PubChem CID 59387307) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one
PubChem CID59387307
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one
SMILES[H]/N=C1\CC(c2ccccc2)(C2CC2)C(=O)N1Cc1cncc(C(=O)N2CCC[C@@H]2COC)c1
InChIInChI=1S/C26H30N4O3/c1-33-17-22-8-5-11-29(22)24(31)19-12-18(14-28-15-19)16-30-23(27)13-26(25(30)32,21-9-10-21)20-6-3-2-4-7-20/h2-4,6-7,12,14-15,21-22,27H,5,8-11,13,16-17H2,1H3/b27-23+/t22-,26?/m1/s1
InChIKeyBFANTDRPYYGYLS-WLNKJXBBSA-N
XLogP3.39
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-cyclopropyl-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrol-2-one
CID 90707235
[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone
CID 118775706
2-amino-3-[[3-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]methyl]-5-methyl-5-[3-(3-methylphenyl)phenyl]imidazol-4-one
CID 89015410
5-(2-ethylpyrrolidine-1-carbonyl)pyridine-3-carboxylic acid
CID 21062091
5-[(2S)-2-ethylpyrrolidine-1-carbonyl]pyridine-3-carboxylic acid
CID 58714763
(3,4-dichlorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866902
[2-(methoxymethyl)pyrrolidin-1-yl]-[3-(5-methoxy-3-pyridinyl)phenyl]methanone
CID 156607723
[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-(1-methylindazol-6-yl)methanone
CID 141275744
3-fluorosulfonyloxy-5-[2-(methoxymethyl)piperidine-1-carbonyl]pyridine
CID 154881440
3-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoic acid
CID 141091395
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 58714770

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one?
The IUPAC name of 3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one (CID 59387307) is 3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one.
What is the SMILES notation for 3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one?
The canonical SMILES for 3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one is [H]/N=C1\CC(c2ccccc2)(C2CC2)C(=O)N1Cc1cncc(C(=O)N2CCC[C@@H]2COC)c1.
What is the InChIKey of 3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one?
The InChIKey is BFANTDRPYYGYLS-WLNKJXBBSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-33-17-22-8-5-11-29(22)24(31)19-12-18(14-28-15-19)16-30-23(27)13-26(25(30)32,21-9-10-21)20-6-3-2-4-7-20/h2-4,6-7,12,14-15,21-22,27H,5,8-11,13,16-17H2,1H3/b27-23+/t22-,26?/m1/s1.
What are the key properties of 3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one?
3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one has a molecular weight of 446.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-imino-1-[[5-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-pyridinyl]methyl]-3-phenylpyrrolidin-2-one is sourced from PubChem (CID 59387307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).