4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide

C26H29N5O3 — CID 21250427

IUPAC4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCCC5CO)CC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C26H29N5O3/c1-30-22-9-8-18(26(10-11-26)25(34)31-12-2-3-19(31)15-32)14-20(22)29-21(24(30)33)13-16-4-6-17(7-5-16)23(27)28/h4-9,14,19,32H,2-3,10-13,15H2,1H3,(H3,27,28)
InChIKeyQVZZKXUZNHHNMN-UHFFFAOYSA-N
MW459.55 g/mol
LogP1.82
Rot. Bonds6

About 4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide

4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide (PubChem CID 21250427) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
PubChem CID21250427
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCCC5CO)CC4)ccc3n(C)c2=O)cc1
InChIInChI=1S/C26H29N5O3/c1-30-22-9-8-18(26(10-11-26)25(34)31-12-2-3-19(31)15-32)14-20(22)29-21(24(30)33)13-16-4-6-17(7-5-16)23(27)28/h4-9,14,19,32H,2-3,10-13,15H2,1H3,(H3,27,28)
InChIKeyQVZZKXUZNHHNMN-UHFFFAOYSA-N
XLogP1.82
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate
CID 21250206
methyl 3-[1-[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropanecarbonyl]piperidin-4-yl]propanoate;hydrochloride
CID 21250205
4-[[7-[1-(2,3-dihydroindole-1-carbonyl)cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide
CID 21250219
ethyl 4-[[1-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]cyclopropyl]-cyclopentylamino]-4-oxobutanoate
CID 21250281
4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide
CID 21250241
4-[(4-methyl-3-oxo-7-propanoylquinoxalin-2-yl)methyl]benzenecarboximidamide;hydrochloride
CID 21250323
2-[[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]sulfamoyl]-2-cyclopentylacetic acid;hydrochloride
CID 21250430
4-[[7-(benzenesulfonamido)-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 21250266
2-[[4-methyl-3-oxo-7-[1-(pyrrolidine-1-carbonyl)cyclopropyl]quinoxalin-2-yl]methyl]-3H-1,2-thiazole-5-carboximidamide;hydrochloride
CID 21250195
3-[5-[3-[(4-carbamimidoylphenyl)methyl]-1-methyl-2-oxoquinoxalin-6-yl]-4-(2-methylpropyl)imidazol-1-yl]propanoic acid;hydrochloride
CID 21250359
4-[[5-[cyclohexyl(methylsulfonyl)amino]-1-methylbenzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 158568271
4-[[1-methyl-5-(2-oxopiperidin-1-yl)benzimidazol-2-yl]methyl]benzenecarboximidamide;hydrochloride
CID 23302881

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide (CID 21250427) is 4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cc2nc3cc(C4(C(=O)N5CCCC5CO)CC4)ccc3n(C)c2=O)cc1.
What is the InChIKey of 4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
The InChIKey is QVZZKXUZNHHNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-30-22-9-8-18(26(10-11-26)25(34)31-12-2-3-19(31)15-32)14-20(22)29-21(24(30)33)13-16-4-6-17(7-5-16)23(27)28/h4-9,14,19,32H,2-3,10-13,15H2,1H3,(H3,27,28).
What are the key properties of 4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide?
4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide has a molecular weight of 459.55 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-[1-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclopropyl]-4-methyl-3-oxoquinoxalin-2-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 21250427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).