(4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one

C28H37Cl3N6O4 — CID 169429289

IUPAC(4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one
SMILESC[C@@H]1CC(=O)N(c2cc(Cl)cc(N3CCOCC3)n2)C1.C[C@H]1CNC(=O)C1.Clc1cc(Cl)nc(N2CCOCC2)c1
InChIInChI=1S/C14H18ClN3O2.C9H10Cl2N2O.C5H9NO/c1-10-6-14(19)18(9-10)13-8-11(15)7-12(16-13)17-2-4-20-5-3-17;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;1-4-2-5(7)6-3-4/h7-8,10H,2-6,9H2,1H3;5-6H,1-4H2;4H,2-3H2,1H3,(H,6,7)/t10-;;4-/m1.1/s1
InChIKeyQSZXRWACOGGNHZ-COCFJCCCSA-N
MW628.00 g/mol
LogP4.31
Rot. Bonds3

About (4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one

(4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one (PubChem CID 169429289) has the molecular formula C28H37Cl3N6O4 and a molecular weight of 628.00 g/mol. Its IUPAC name is (4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one
PubChem CID169429289
Molecular FormulaC28H37Cl3N6O4
Molecular Weight628.00 g/mol
Exact Mass626.19
IUPAC Name(4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one
SMILESC[C@@H]1CC(=O)N(c2cc(Cl)cc(N3CCOCC3)n2)C1.C[C@H]1CNC(=O)C1.Clc1cc(Cl)nc(N2CCOCC2)c1
InChIInChI=1S/C14H18ClN3O2.C9H10Cl2N2O.C5H9NO/c1-10-6-14(19)18(9-10)13-8-11(15)7-12(16-13)17-2-4-20-5-3-17;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;1-4-2-5(7)6-3-4/h7-8,10H,2-6,9H2,1H3;5-6H,1-4H2;4H,2-3H2,1H3,(H,6,7)/t10-;;4-/m1.1/s1
InChIKeyQSZXRWACOGGNHZ-COCFJCCCSA-N
XLogP4.31
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.00
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one?
The IUPAC name of (4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one (CID 169429289) is (4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one.
What is the SMILES notation for (4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one?
The canonical SMILES for (4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one is C[C@@H]1CC(=O)N(c2cc(Cl)cc(N3CCOCC3)n2)C1.C[C@H]1CNC(=O)C1.Clc1cc(Cl)nc(N2CCOCC2)c1.
What is the InChIKey of (4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one?
The InChIKey is QSZXRWACOGGNHZ-COCFJCCCSA-N. The full InChI is InChI=1S/C14H18ClN3O2.C9H10Cl2N2O.C5H9NO/c1-10-6-14(19)18(9-10)13-8-11(15)7-12(16-13)17-2-4-20-5-3-17;10-7-5-8(11)12-9(6-7)13-1-3-14-4-2-13;1-4-2-5(7)6-3-4/h7-8,10H,2-6,9H2,1H3;5-6H,1-4H2;4H,2-3H2,1H3,(H,6,7)/t10-;;4-/m1.1/s1.
What are the key properties of (4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one?
(4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one has a molecular weight of 628.00 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4-chloro-6-morpholin-4-yl-2-pyridinyl)-4-methylpyrrolidin-2-one;4-(4,6-dichloro-2-pyridinyl)morpholine;(4R)-4-methylpyrrolidin-2-one is sourced from PubChem (CID 169429289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).