1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea

C22H29N3O4 — CID 172652538

IUPAC1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea
SMILESO=C1C=CC2C=C(OCCCNC(=O)N(C3CC3)[C@@H]3CCCC[C@H]3O)C=CC2=N1
InChIInChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14-16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)/t15?,19-,20-/m1/s1
InChIKeyXGPNCBWONJEMTD-YUZWYKEKSA-N
MW399.49 g/mol
LogP2.48
Rot. Bonds7

About 1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea

1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea (PubChem CID 172652538) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea
PubChem CID172652538
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea
SMILESO=C1C=CC2C=C(OCCCNC(=O)N(C3CC3)[C@@H]3CCCC[C@H]3O)C=CC2=N1
InChIInChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14-16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)/t15?,19-,20-/m1/s1
InChIKeyXGPNCBWONJEMTD-YUZWYKEKSA-N
XLogP2.48
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea?
The IUPAC name of 1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea (CID 172652538) is 1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea.
What is the SMILES notation for 1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea?
The canonical SMILES for 1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea is O=C1C=CC2C=C(OCCCNC(=O)N(C3CC3)[C@@H]3CCCC[C@H]3O)C=CC2=N1.
What is the InChIKey of 1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea?
The InChIKey is XGPNCBWONJEMTD-YUZWYKEKSA-N. The full InChI is InChI=1S/C22H29N3O4/c26-20-5-2-1-4-19(20)25(16-7-8-16)22(28)23-12-3-13-29-17-9-10-18-15(14-17)6-11-21(27)24-18/h6,9-11,14-16,19-20,26H,1-5,7-8,12-13H2,(H,23,28)/t15?,19-,20-/m1/s1.
What are the key properties of 1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea?
1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea has a molecular weight of 399.49 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(1R,2R)-2-hydroxycyclohexyl]-3-[3-[(2-oxo-4aH-quinolin-6-yl)oxy]propyl]urea is sourced from PubChem (CID 172652538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).