1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea

C17H21N3O3 — CID 94776898

IUPAC1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
SMILESCc1cc(=O)oc2cc(NC(=O)NC[C@H]3CCCN3C)ccc12
InChIInChI=1S/C17H21N3O3/c1-11-8-16(21)23-15-9-12(5-6-14(11)15)19-17(22)18-10-13-4-3-7-20(13)2/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,18,19,22)/t13-/m1/s1
InChIKeyDZFTXTVUHNSFBV-CYBMUJFWSA-N
MW315.37 g/mol
LogP2.32
Rot. Bonds3

About 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea

1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea (PubChem CID 94776898) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
PubChem CID94776898
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
SMILESCc1cc(=O)oc2cc(NC(=O)NC[C@H]3CCCN3C)ccc12
InChIInChI=1S/C17H21N3O3/c1-11-8-16(21)23-15-9-12(5-6-14(11)15)19-17(22)18-10-13-4-3-7-20(13)2/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,18,19,22)/t13-/m1/s1
InChIKeyDZFTXTVUHNSFBV-CYBMUJFWSA-N
XLogP2.32
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.32
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

N-(4-methyl-2-oxochromen-7-yl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093540
N-(4-methyl-2-oxochromen-7-yl)cyclopropanecarboxamide
CID 26878502
(2R)-1-(2-aminoacetyl)-N-(4-methyl-2-oxochromen-7-yl)pyrrolidine-2-carboxamide
CID 56845687
5-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106020904
3-cyclopentyl-N-(4-methyl-2-oxochromen-7-yl)propanamide
CID 26878521
1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3-(4-sulfamoylphenyl)urea
CID 95141083
1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 94795334
3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
CID 106021097
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)-4-(phenylcarbamoylamino)piperidine-1-carboxamide
CID 47076615
4-methyl-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carbothioamide
CID 17270256

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea?
The IUPAC name of 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea (CID 94776898) is 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea.
What is the SMILES notation for 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea?
The canonical SMILES for 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea is Cc1cc(=O)oc2cc(NC(=O)NC[C@H]3CCCN3C)ccc12.
What is the InChIKey of 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea?
The InChIKey is DZFTXTVUHNSFBV-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-11-8-16(21)23-15-9-12(5-6-14(11)15)19-17(22)18-10-13-4-3-7-20(13)2/h5-6,8-9,13H,3-4,7,10H2,1-2H3,(H2,18,19,22)/t13-/m1/s1.
What are the key properties of 1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea?
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea has a molecular weight of 315.37 g/mol, XLogP of 2.32, 3 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-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea is sourced from PubChem (CID 94776898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).