(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione

C25H33Cl2N3O3 — CID 54213994

IUPAC(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione
SMILESO=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C(=O)N1CCC1CC1
InChIInChI=1S/C25H33Cl2N3O3/c26-21-4-3-19(15-22(21)27)25(7-5-23(31)30(24(25)32)9-6-18-1-2-18)8-10-28-16-20(17-28)29-11-13-33-14-12-29/h3-4,15,18,20H,1-2,5-14,16-17H2/t25-/m0/s1
InChIKeyPXVXCPWNHKGKJC-VWLOTQADSA-N
MW494.46 g/mol
LogP3.59
Rot. Bonds8

About (3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione

(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione (PubChem CID 54213994) has the molecular formula C25H33Cl2N3O3 and a molecular weight of 494.46 g/mol. Its IUPAC name is (3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione
PubChem CID54213994
Molecular FormulaC25H33Cl2N3O3
Molecular Weight494.46 g/mol
Exact Mass493.19
IUPAC Name(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione
SMILESO=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C(=O)N1CCC1CC1
InChIInChI=1S/C25H33Cl2N3O3/c26-21-4-3-19(15-22(21)27)25(7-5-23(31)30(24(25)32)9-6-18-1-2-18)8-10-28-16-20(17-28)29-11-13-33-14-12-29/h3-4,15,18,20H,1-2,5-14,16-17H2/t25-/m0/s1
InChIKeyPXVXCPWNHKGKJC-VWLOTQADSA-N
XLogP3.59
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.46
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[2-[(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-2,6-dioxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-sulfonamide
CID 54514752
(5S)-5-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 58649164
5-(3,4-dichlorophenyl)-1-(6-methyl-2-pyridinyl)-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 22061319
5-(3,4-dichlorophenyl)-1-[6-(dimethylamino)-2-pyridinyl]-5-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
CID 22061369
4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperazine-1-carboxamide
CID 11049450
(5S)-1-(cyclopropylmethyl)-5-(3,4-dichlorophenyl)-5-[2-[3-(4-ethoxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 11038500
(5S)-5-(3,4-dichlorophenyl)-5-[2-[3-(4-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]-1-pyridin-2-ylpiperidin-2-one
CID 58649183
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(3-hydroxypiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one
CID 11827396
4-[1-[2-[(3S)-1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]piperidine-1-sulfonamide
CID 102007115
1-(azetidin-3-yl)-4-methylpiperidine;(5S)-5-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-5-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]piperidin-2-one;2-[(3S)-3-(3,4-dichlorophenyl)-1-[(4,4-difluorocyclohexyl)methyl]-6-oxopiperidin-3-yl]acetaldehyde
CID 161134254
4-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]morpholine
CID 68554209
5-(3,4-dichlorophenyl)-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1-pyridin-2-ylpiperidin-2-one
CID 22061388

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione?
The IUPAC name of (3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione (CID 54213994) is (3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione?
The canonical SMILES for (3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione is O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C(=O)N1CCC1CC1.
What is the InChIKey of (3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione?
The InChIKey is PXVXCPWNHKGKJC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H33Cl2N3O3/c26-21-4-3-19(15-22(21)27)25(7-5-23(31)30(24(25)32)9-6-18-1-2-18)8-10-28-16-20(17-28)29-11-13-33-14-12-29/h3-4,15,18,20H,1-2,5-14,16-17H2/t25-/m0/s1.
What are the key properties of (3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione?
(3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione has a molecular weight of 494.46 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-cyclopropylethyl)-3-(3,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylazetidin-1-yl)ethyl]piperidine-2,6-dione is sourced from PubChem (CID 54213994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).