cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone

C23H31N3O4 — CID 70190972

IUPACcyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
SMILESO=C(c1ccc(OCCCN2C[C@@H]3C[C@H]2CN3C(=O)N2CCOCC2)cc1)C1CC1
InChIInChI=1S/C23H31N3O4/c27-22(17-2-3-17)18-4-6-21(7-5-18)30-11-1-8-25-15-20-14-19(25)16-26(20)23(28)24-9-12-29-13-10-24/h4-7,17,19-20H,1-3,8-16H2/t19-,20-/m0/s1
InChIKeyJCRAUMRJHFLHFY-PMACEKPBSA-N
MW413.52 g/mol
LogP2.26
Rot. Bonds7

About cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone

cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone (PubChem CID 70190972) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
PubChem CID70190972
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Namecyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
SMILESO=C(c1ccc(OCCCN2C[C@@H]3C[C@H]2CN3C(=O)N2CCOCC2)cc1)C1CC1
InChIInChI=1S/C23H31N3O4/c27-22(17-2-3-17)18-4-6-21(7-5-18)30-11-1-8-25-15-20-14-19(25)16-26(20)23(28)24-9-12-29-13-10-24/h4-7,17,19-20H,1-3,8-16H2/t19-,20-/m0/s1
InChIKeyJCRAUMRJHFLHFY-PMACEKPBSA-N
XLogP2.26
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-1-[5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propan-1-one
CID 18540253
[(2R)-1-[(1R,4R)-5-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxopropan-2-yl]carbamic acid
CID 70191924
cyclopropyl-[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone
CID 70191939
[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10389448
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14968317
[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10345141
(2R)-2-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylic acid
CID 70032354
tert-butyl 3-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazine-1-carbonyl]azetidine-1-carboxylate
CID 18540093
(2S)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 12016525
N-[1-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]pyrrolidin-2-yl]propane-2-sulfonamide
CID 69356260
[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 110638166
(2R)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-3-methylbutan-1-one
CID 102463540

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone?
The IUPAC name of cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone (CID 70190972) is cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone.
What is the SMILES notation for cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone?
The canonical SMILES for cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone is O=C(c1ccc(OCCCN2C[C@@H]3C[C@H]2CN3C(=O)N2CCOCC2)cc1)C1CC1.
What is the InChIKey of cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone?
The InChIKey is JCRAUMRJHFLHFY-PMACEKPBSA-N. The full InChI is InChI=1S/C23H31N3O4/c27-22(17-2-3-17)18-4-6-21(7-5-18)30-11-1-8-25-15-20-14-19(25)16-26(20)23(28)24-9-12-29-13-10-24/h4-7,17,19-20H,1-3,8-16H2/t19-,20-/m0/s1.
What are the key properties of cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone?
cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone has a molecular weight of 413.52 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[3-[(1S,4S)-5-(morpholine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]propoxy]phenyl]methanone is sourced from PubChem (CID 70190972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).