1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea

C18H21N3O4 — CID 94795334

IUPAC1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
SMILESCc1cc(=O)oc2cc(NC(=O)N[C@@H](C)CN3CCCC3=O)ccc12
InChIInChI=1S/C18H21N3O4/c1-11-8-17(23)25-15-9-13(5-6-14(11)15)20-18(24)19-12(2)10-21-7-3-4-16(21)22/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,19,20,24)/t12-/m0/s1
InChIKeyQWSWDSAAKPXABP-LBPRGKRZSA-N
MW343.38 g/mol
LogP2.23
Rot. Bonds4

About 1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea

1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea (PubChem CID 94795334) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
PubChem CID94795334
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
SMILESCc1cc(=O)oc2cc(NC(=O)N[C@@H](C)CN3CCCC3=O)ccc12
InChIInChI=1S/C18H21N3O4/c1-11-8-17(23)25-15-9-13(5-6-14(11)15)20-18(24)19-12(2)10-21-7-3-4-16(21)22/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,19,20,24)/t12-/m0/s1
InChIKeyQWSWDSAAKPXABP-LBPRGKRZSA-N
XLogP2.23
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methyl-4-pyrrolidin-1-ylphenyl)-3-[(2R)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 95152001
1-[4-methoxy-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 95283473
1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
CID 110749119
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
CID 94776898
1-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 47050945
N-(4-methyl-2-oxochromen-7-yl)cyclopropanecarboxamide
CID 26878502
N-(4-methyl-2-oxochromen-7-yl)-2-morpholin-4-ylpropanamide
CID 171915554
4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid
CID 134155841
1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-2-phenylpropyl]urea
CID 94756587
N-(4-methyl-2-oxochromen-7-yl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 17373698
1-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]-3-[3-(2-thiophen-2-ylethynyl)phenyl]urea
CID 47050855
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
The IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea (CID 94795334) is 1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea is Cc1cc(=O)oc2cc(NC(=O)N[C@@H](C)CN3CCCC3=O)ccc12.
What is the InChIKey of 1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
The InChIKey is QWSWDSAAKPXABP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-11-8-17(23)25-15-9-13(5-6-14(11)15)20-18(24)19-12(2)10-21-7-3-4-16(21)22/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,19,20,24)/t12-/m0/s1.
What are the key properties of 1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea?
1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea has a molecular weight of 343.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea is sourced from PubChem (CID 94795334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).