(1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one

C19H26ClN3O — CID 118754751

IUPAC(1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCCCN1CCC(N2C[C@@H]3C[C@H]2C(=O)N3c2ccccc2Cl)CC1
InChIInChI=1S/C19H26ClN3O/c1-2-9-21-10-7-14(8-11-21)22-13-15-12-18(22)19(24)23(15)17-6-4-3-5-16(17)20/h3-6,14-15,18H,2,7-13H2,1H3/t15-,18-/m0/s1
InChIKeyRWHJJMXIKPVCPT-YJBOKZPZSA-N
MW347.89 g/mol
LogP3.00
Rot. Bonds4

About (1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one

(1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one (PubChem CID 118754751) has the molecular formula C19H26ClN3O and a molecular weight of 347.89 g/mol. Its IUPAC name is (1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
PubChem CID118754751
Molecular FormulaC19H26ClN3O
Molecular Weight347.89 g/mol
Exact Mass347.18
IUPAC Name(1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one
SMILESCCCN1CCC(N2C[C@@H]3C[C@H]2C(=O)N3c2ccccc2Cl)CC1
InChIInChI=1S/C19H26ClN3O/c1-2-9-21-10-7-14(8-11-21)22-13-15-12-18(22)19(24)23(15)17-6-4-3-5-16(17)20/h3-6,14-15,18H,2,7-13H2,1H3/t15-,18-/m0/s1
InChIKeyRWHJJMXIKPVCPT-YJBOKZPZSA-N
XLogP3.00
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one (CID 118754751) is (1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one is CCCN1CCC(N2C[C@@H]3C[C@H]2C(=O)N3c2ccccc2Cl)CC1.
What is the InChIKey of (1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
The InChIKey is RWHJJMXIKPVCPT-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H26ClN3O/c1-2-9-21-10-7-14(8-11-21)22-13-15-12-18(22)19(24)23(15)17-6-4-3-5-16(17)20/h3-6,14-15,18H,2,7-13H2,1H3/t15-,18-/m0/s1.
What are the key properties of (1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one?
(1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one has a molecular weight of 347.89 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(2-chlorophenyl)-5-(1-propylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 118754751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).