1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea

C20H23N3O4 — CID 125172194

IUPAC1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea
SMILESCc1cc2oc(=O)cc(C)c2cc1NC(=O)NC[C@@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C20H23N3O4/c1-11-6-19(25)27-17-5-12(2)16(8-15(11)17)22-20(26)21-9-13-7-18(24)23(10-13)14-3-4-14/h5-6,8,13-14H,3-4,7,9-10H2,1-2H3,(H2,21,22,26)/t13-/m0/s1
InChIKeyRPDAMOXHLASGSB-ZDUSSCGKSA-N
MW369.42 g/mol
LogP2.54
Rot. Bonds4

About 1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea

1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea (PubChem CID 125172194) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea.

Molecular Properties

Compound Name1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea
PubChem CID125172194
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea
SMILESCc1cc2oc(=O)cc(C)c2cc1NC(=O)NC[C@@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C20H23N3O4/c1-11-6-19(25)27-17-5-12(2)16(8-15(11)17)22-20(26)21-9-13-7-18(24)23(10-13)14-3-4-14/h5-6,8,13-14H,3-4,7,9-10H2,1-2H3,(H2,21,22,26)/t13-/m0/s1
InChIKeyRPDAMOXHLASGSB-ZDUSSCGKSA-N
XLogP2.54
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.54
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-(4,7-dimethyl-2-oxochromen-6-yl)-3-[2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]ethyl]urea
CID 125158157
1-(3-chlorophenyl)-3-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]urea
CID 110747933
1-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[1-(2,5-dimethylfuran-3-yl)ethyl]urea
CID 75500633
1-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[2-ethoxy-5-(trifluoromethyl)phenyl]urea
CID 118775141
1-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[(4-methyl-3-pyridinyl)methyl]urea
CID 138010415
N-(4,7-dimethyl-2-oxochromen-6-yl)oxolane-3-carboxamide
CID 50966473
methyl 2-[4-[[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylcarbamoylamino]phenoxy]acetate
CID 125137260
1-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-3-[1-(2,3-dimethylphenyl)ethyl]urea
CID 75500636
methyl 2-[4-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methylcarbamoylamino]phenoxy]acetate
CID 125137261
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
CID 94776898
N-[[(3S)-1-cyclopentyl-5-oxopyrrolidin-3-yl]methyl]-3-methylpyridine-4-carboxamide
CID 125160120
1-[[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(naphthalen-2-ylmethyl)urea
CID 99820423

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea?
The IUPAC name of 1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea (CID 125172194) is 1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea.
What is the SMILES notation for 1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea?
The canonical SMILES for 1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea is Cc1cc2oc(=O)cc(C)c2cc1NC(=O)NC[C@@H]1CC(=O)N(C2CC2)C1.
What is the InChIKey of 1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea?
The InChIKey is RPDAMOXHLASGSB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-11-6-19(25)27-17-5-12(2)16(8-15(11)17)22-20(26)21-9-13-7-18(24)23(10-13)14-3-4-14/h5-6,8,13-14H,3-4,7,9-10H2,1-2H3,(H2,21,22,26)/t13-/m0/s1.
What are the key properties of 1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea?
1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea has a molecular weight of 369.42 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]methyl]-3-(4,7-dimethyl-2-oxochromen-6-yl)urea is sourced from PubChem (CID 125172194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).