[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

C27H32ClN3O3 — CID 10345141

IUPAC[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C27H32ClN3O3/c28-22-9-5-20(6-10-22)26(32)30-18-24-17-23(30)19-31(24)27(33)21-7-11-25(12-8-21)34-16-4-15-29-13-2-1-3-14-29/h5-12,23-24H,1-4,13-19H2/t23-,24-/m0/s1
InChIKeyILNDZHMBJFOZNW-ZEQRLZLVSA-N
MW482.02 g/mol
LogP4.33
Rot. Bonds7

About [(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone

[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (PubChem CID 10345141) has the molecular formula C27H32ClN3O3 and a molecular weight of 482.02 g/mol. Its IUPAC name is [(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.

Molecular Properties

Compound Name[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
PubChem CID10345141
Molecular FormulaC27H32ClN3O3
Molecular Weight482.02 g/mol
Exact Mass481.21
IUPAC Name[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C27H32ClN3O3/c28-22-9-5-20(6-10-22)26(32)30-18-24-17-23(30)19-31(24)27(33)21-7-11-25(12-8-21)34-16-4-15-29-13-2-1-3-14-29/h5-12,23-24H,1-4,13-19H2/t23-,24-/m0/s1
InChIKeyILNDZHMBJFOZNW-ZEQRLZLVSA-N
XLogP4.33
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.02
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1S)-5-[4-(3-piperidin-1-ylpropoxy)benzoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58610730
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-(azepan-1-yl)methanone
CID 69067342
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10091307
[4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propoxy]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 172723327
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
1,3-bis[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-one
CID 73346061
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The IUPAC name of [(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone (CID 10345141) is [(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone.
What is the SMILES notation for [(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The canonical SMILES for [(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is O=C(c1ccc(Cl)cc1)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of [(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
The InChIKey is ILNDZHMBJFOZNW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H32ClN3O3/c28-22-9-5-20(6-10-22)26(32)30-18-24-17-23(30)19-31(24)27(33)21-7-11-25(12-8-21)34-16-4-15-29-13-2-1-3-14-29/h5-12,23-24H,1-4,13-19H2/t23-,24-/m0/s1.
What are the key properties of [(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone?
[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone has a molecular weight of 482.02 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone is sourced from PubChem (CID 10345141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).