1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea

C25H35N3O5 — CID 70191424

IUPAC1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea
SMILESO=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)N(C1CC1)[C@H]1CCCC[C@@H]1OCCCO
InChIInChI=1S/C25H35N3O5/c29-14-4-16-33-23-6-2-1-5-22(23)28(19-8-9-19)25(31)26-13-3-15-32-20-10-11-21-18(17-20)7-12-24(30)27-21/h7,10-12,17,19,22-23,29H,1-6,8-9,13-16H2,(H,26,31)(H,27,30)/t22-,23-/m0/s1
InChIKeyAKUDAXPMTNSLPH-GOTSBHOMSA-N
MW457.57 g/mol
LogP3.18
Rot. Bonds11

About 1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea

1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea (PubChem CID 70191424) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea
PubChem CID70191424
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Name1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea
SMILESO=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)N(C1CC1)[C@H]1CCCC[C@@H]1OCCCO
InChIInChI=1S/C25H35N3O5/c29-14-4-16-33-23-6-2-1-5-22(23)28(19-8-9-19)25(31)26-13-3-15-32-20-10-11-21-18(17-20)7-12-24(30)27-21/h7,10-12,17,19,22-23,29H,1-6,8-9,13-16H2,(H,26,31)(H,27,30)/t22-,23-/m0/s1
InChIKeyAKUDAXPMTNSLPH-GOTSBHOMSA-N
XLogP3.18
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea?
The IUPAC name of 1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea (CID 70191424) is 1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea.
What is the SMILES notation for 1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea?
The canonical SMILES for 1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea is O=C(NCCCOc1ccc2[nH]c(=O)ccc2c1)N(C1CC1)[C@H]1CCCC[C@@H]1OCCCO.
What is the InChIKey of 1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea?
The InChIKey is AKUDAXPMTNSLPH-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H35N3O5/c29-14-4-16-33-23-6-2-1-5-22(23)28(19-8-9-19)25(31)26-13-3-15-32-20-10-11-21-18(17-20)7-12-24(30)27-21/h7,10-12,17,19,22-23,29H,1-6,8-9,13-16H2,(H,26,31)(H,27,30)/t22-,23-/m0/s1.
What are the key properties of 1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea?
1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea has a molecular weight of 457.57 g/mol, XLogP of 3.18, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-[(1S,2S)-2-(3-hydroxypropoxy)cyclohexyl]-3-[3-[(2-oxo-1H-quinolin-6-yl)oxy]propyl]urea is sourced from PubChem (CID 70191424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).